CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-312.134066
Energy at 298.15K	-312.149538
HF Energy	-312.134066
Nuclear repulsion energy	315.578257

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3015	42.29
2	A₁	3079	2946	50.80
3	A₁	3063	2930	20.90
4	A₁	2989	2859	105.10
5	A₁	1536	1470	2.28
6	A₁	1512	1446	8.99
7	A₁	1499	1434	0.04
8	A₁	1457	1394	0.02
9	A₁	1417	1356	2.20
10	A₁	1337	1279	2.80
11	A₁	1182	1131	3.32
12	A₁	1085	1038	9.81
13	A₁	1029	985	17.67
14	A₁	928	888	7.65
15	A₁	429	410	0.68
16	A₁	319	305	0.40
17	A₁	102	98	0.18
18	A₂	3143	3006	0.00
19	A₂	3119	2983	0.00
20	A₂	3018	2887	0.00
21	A₂	1504	1438	0.00
22	A₂	1314	1257	0.00
23	A₂	1266	1211	0.00
24	A₂	1176	1125	0.00
25	A₂	896	857	0.00
26	A₂	763	730	0.00
27	A₂	230	220	0.00
28	A₂	134	128	0.00
29	A₂	75	72	0.00
30	B₁	3143	3007	119.41
31	B₁	3119	2983	2.76
32	B₁	3014	2883	111.34
33	B₁	1504	1438	18.45
34	B₁	1318	1261	0.98
35	B₁	1276	1220	3.74
36	B₁	1198	1146	4.85
37	B₁	908	869	3.24
38	B₁	765	732	3.17
39	B₁	232	222	0.37
40	B₁	157	151	6.31
41	B₁	57	55	0.27
42	B₂	3151	3014	22.22
43	B₂	3079	2945	2.26
44	B₂	3063	2930	45.85
45	B₂	2978	2849	13.93
46	B₂	1519	1453	11.63
47	B₂	1509	1444	0.55
48	B₂	1497	1432	1.96
49	B₂	1418	1356	0.08
50	B₂	1410	1349	44.62
51	B₂	1323	1266	10.59
52	B₂	1196	1145	248.11
53	B₂	1133	1083	2.39
54	B₂	1070	1023	0.08
55	B₂	907	867	2.21
56	B₂	514	492	5.21
57	B₂	246	235	0.72

Unscaled Zero Point Vibrational Energy (zpe) 42726.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 40872.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**

A	B	C
0.45511	0.02670	0.02595

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.390
C2	0.000	1.174	-0.386
C3	0.000	-1.174	-0.386
C4	0.000	2.377	0.533
C5	0.000	-2.377	0.533
C6	0.000	3.690	-0.237
C7	0.000	-3.690	-0.237
H8	0.886	1.194	-1.040
H9	-0.886	1.194	-1.040
H10	-0.886	-1.194	-1.040
H11	0.886	-1.194	-1.040
H12	0.877	2.317	1.184
H13	-0.877	2.317	1.184
H14	-0.877	-2.317	1.184
H15	0.877	-2.317	1.184
H16	0.000	4.544	0.443
H17	-0.882	3.778	-0.876
H18	0.882	3.778	-0.876
H19	0.000	-4.544	0.443
H20	0.882	-3.778	-0.876
H21	-0.882	-3.778	-0.876

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4075	1.4075	2.3812	2.3812	3.7427	3.7427	2.0634	2.0634	2.0634	2.0634	2.6015	2.6015	2.6015	2.6015	4.5444	4.0808	4.0808	4.5444	4.0808	4.0808
C2	1.4075		2.3483	1.5136	3.6680	2.5201	4.8663	1.1018	1.1018	2.6121	2.6121	2.1305	2.1305	3.9271	3.9271	3.4703	2.7923	2.7923	5.7779	5.0536	5.0536
C3	1.4075	2.3483		3.6680	1.5136	4.8663	2.5201	2.6121	2.6121	1.1018	1.1018	3.9271	3.9271	2.1305	2.1305	5.7779	5.0536	5.0536	3.4703	2.7923	2.7923
C4	2.3812	1.5136	3.6680		4.7538	1.5220	6.1154	2.1585	2.1585	4.0018	4.0018	1.0937	1.0937	4.8194	4.8194	2.1690	2.1742	2.1742	6.9215	6.3752	6.3752
C5	2.3812	3.6680	1.5136	4.7538		6.1154	1.5220	4.0018	4.0018	2.1585	2.1585	4.8194	4.8194	1.0937	1.0937	6.9215	6.3752	6.3752	2.1690	2.1742	2.1742
C6	3.7427	2.5201	4.8663	1.5220	6.1154		7.3797	2.7674	2.7674	5.0285	5.0285	2.1612	2.1612	6.2346	6.2346	1.0915	1.0934	1.0934	8.2619	7.5465	7.5465
C7	3.7427	4.8663	2.5201	6.1154	1.5220	7.3797		5.0285	5.0285	2.7674	2.7674	6.2346	6.2346	2.1612	2.1612	8.2619	7.5465	7.5465	1.0915	1.0934	1.0934
H8	2.0634	1.1018	2.6121	2.1585	4.0018	2.7674	5.0285		1.7724	2.9744	2.3886	2.4912	3.0521	4.5150	4.1564	3.7690	3.1350	2.5885	5.9928	4.9746	5.2796
H9	2.0634	1.1018	2.6121	2.1585	4.0018	2.7674	5.0285	1.7724		2.3886	2.9744	3.0521	2.4912	4.1564	4.5150	3.7690	2.5885	3.1350	5.9928	5.2796	4.9746
H10	2.0634	2.6121	1.1018	4.0018	2.1585	5.0285	2.7674	2.9744	2.3886		1.7724	4.5150	4.1564	2.4912	3.0521	5.9928	4.9746	5.2796	3.7690	3.1350	2.5885
H11	2.0634	2.6121	1.1018	4.0018	2.1585	5.0285	2.7674	2.3886	2.9744	1.7724		4.1564	4.5150	3.0521	2.4912	5.9928	5.2796	4.9746	3.7690	2.5885	3.1350
H12	2.6015	2.1305	3.9271	1.0937	4.8194	2.1612	6.2346	2.4912	3.0521	4.5150	4.1564		1.7543	4.9552	4.6342	2.5055	3.0777	2.5252	6.9566	6.4334	6.6697
H13	2.6015	2.1305	3.9271	1.0937	4.8194	2.1612	6.2346	3.0521	2.4912	4.1564	4.5150	1.7543		4.6342	4.9552	2.5055	2.5252	3.0777	6.9566	6.6697	6.4334
H14	2.6015	3.9271	2.1305	4.8194	1.0937	6.2346	2.1612	4.5150	4.1564	2.4912	3.0521	4.9552	4.6342		1.7543	6.9566	6.4334	6.6697	2.5055	3.0777	2.5252
H15	2.6015	3.9271	2.1305	4.8194	1.0937	6.2346	2.1612	4.1564	4.5150	3.0521	2.4912	4.6342	4.9552	1.7543		6.9566	6.6697	6.4334	2.5055	2.5252	3.0777
H16	4.5444	3.4703	5.7779	2.1690	6.9215	1.0915	8.2619	3.7690	3.7690	5.9928	5.9928	2.5055	2.5055	6.9566	6.9566		1.7624	1.7624	9.0881	8.4716	8.4716
H17	4.0808	2.7923	5.0536	2.1742	6.3752	1.0934	7.5465	3.1350	2.5885	4.9746	5.2796	3.0777	2.5252	6.4334	6.6697	1.7624		1.7647	8.4716	7.7586	7.5552
H18	4.0808	2.7923	5.0536	2.1742	6.3752	1.0934	7.5465	2.5885	3.1350	5.2796	4.9746	2.5252	3.0777	6.6697	6.4334	1.7624	1.7647		8.4716	7.5552	7.7586
H19	4.5444	5.7779	3.4703	6.9215	2.1690	8.2619	1.0915	5.9928	5.9928	3.7690	3.7690	6.9566	6.9566	2.5055	2.5055	9.0881	8.4716	8.4716		1.7624	1.7624
H20	4.0808	5.0536	2.7923	6.3752	2.1742	7.5465	1.0934	4.9746	5.2796	3.1350	2.5885	6.4334	6.6697	3.0777	2.5252	8.4716	7.7586	7.5552	1.7624		1.7647
H21	4.0808	5.0536	2.7923	6.3752	2.1742	7.5465	1.0934	5.2796	4.9746	2.5885	3.1350	6.6697	6.4334	2.5252	3.0777	8.4716	7.5552	7.7586	1.7624	1.7647

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.153	O1	C2	H8	110.043
O1	C2	H9	110.043	O1	C3	C5	109.153
O1	C3	H10	110.043	O1	C3	H11	110.043
C2	O1	C3	113.074	C2	C4	C6	112.232
C2	C4	H12	108.523	C2	C4	H13	108.523
C3	C5	C7	112.232	C3	C5	H14	108.523
C3	C5	H15	108.523	C4	C2	H8	110.246
C4	C2	H9	110.246	C4	C6	H16	111.117
C4	C6	H17	111.418	C4	C6	H18	111.418
C5	C3	H10	110.246	C5	C3	H11	110.246
C5	C7	H19	111.117	C5	C7	H20	111.418
C5	C7	H21	111.418	C6	C4	H12	110.362
C6	C4	H13	110.362	C7	C5	H14	110.362
C7	C5	H15	110.362	H8	C2	H9	107.093
H10	C3	H11	107.093	H12	C4	H13	106.652
H14	C5	H15	106.652	H16	C6	H17	107.541
H16	C6	H18	107.541	H17	C6	H18	107.608
H19	C7	H20	107.541	H19	C7	H21	107.541
H20	C7	H21	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.329
2	C	-0.160
3	C	-0.160
4	C	-0.126
5	C	-0.126
6	C	-0.610
7	C	-0.610
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.166
13	H	0.166
14	H	0.166
15	H	0.166
16	H	0.162
17	H	0.156
18	H	0.156
19	H	0.162
20	H	0.156
21	H	0.156

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.015	1.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.146	0.000	0.000
y	0.000	-43.619	0.000
z	0.000	0.000	-47.697

Traceless
	x	y	z
x	-0.488	0.000	0.000
y	0.000	3.302	0.000
z	0.000	0.000	-2.814

Polar
3z²-r²	-5.628
x²-y²	-2.526
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.847	0.000	0.000
y	0.000	13.840	0.000
z	0.000	0.000	10.489

<r²> (average value of r²) Å²

<r²>	431.712
(<r²>)^1/2	20.778

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-312.134318
Energy at 298.15K	-312.149988
HF Energy	-312.134318
Nuclear repulsion energy	326.056324

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3028	7.18
2	A	3143	3007	56.63
3	A	3113	2978	10.61
4	A	3071	2937	3.49
5	A	3067	2934	11.70
6	A	3025	2894	7.89
7	A	2990	2860	110.91
8	A	1531	1465	3.83
9	A	1512	1447	4.80
10	A	1497	1432	7.07
11	A	1482	1418	0.97
12	A	1449	1386	2.46
13	A	1415	1354	2.88
14	A	1376	1316	0.11
15	A	1315	1258	3.57
16	A	1270	1214	0.16
17	A	1181	1130	9.22
18	A	1148	1098	10.04
19	A	1104	1056	8.36
20	A	966	924	7.97
21	A	922	882	7.05
22	A	914	874	0.00
23	A	750	718	0.18
24	A	480	459	0.05
25	A	327	313	0.28
26	A	263	251	0.58
27	A	164	157	0.05
28	A	110	105	0.06
29	A	48	46	0.00
30	B	3165	3028	44.79
31	B	3143	3007	31.81
32	B	3113	2978	27.31
33	B	3070	2937	71.79
34	B	3067	2934	60.29
35	B	3020	2889	101.48
36	B	2980	2851	16.67
37	B	1513	1447	0.45
38	B	1510	1445	16.03
39	B	1496	1431	11.67
40	B	1482	1417	5.72
41	B	1415	1354	13.95
42	B	1399	1338	34.07
43	B	1370	1311	17.50
44	B	1306	1250	4.29
45	B	1280	1225	7.91
46	B	1197	1145	172.04
47	B	1179	1128	25.79
48	B	1115	1067	10.00
49	B	1037	992	32.15
50	B	934	894	1.32
51	B	894	855	0.49
52	B	785	751	2.87
53	B	498	476	1.40
54	B	318	304	0.46
55	B	210	201	1.78
56	B	165	158	5.16
57	B	78	75	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42766.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 40910.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**

A	B	C
0.17936	0.03744	0.03547

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.118
C2	0.008	1.175	0.895
C3	-0.008	-1.175	0.895
C4	0.000	2.378	-0.025
C5	0.000	-2.378	-0.025
C6	-1.246	2.456	-0.895
C7	1.246	-2.456	-0.895
H8	-0.876	1.193	1.553
H9	0.898	1.191	1.541
H10	0.876	-1.193	1.553
H11	-0.898	-1.191	1.541
H12	0.895	2.340	-0.654
H13	0.088	3.277	0.594
H14	-0.895	-2.340	-0.654
H15	-0.088	-3.277	0.594
H16	-1.217	3.329	-1.551
H17	-1.337	1.565	-1.517
H18	-2.149	2.530	-0.282
H19	1.217	-3.329	-1.551
H20	1.337	-1.565	-1.517
H21	2.149	-2.530	-0.282

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4084	1.4084	2.3827	2.3827	2.9347	2.9347	2.0611	2.0613	2.0611	2.0613	2.6213	3.3126	2.6213	3.3126	3.9177	2.6287	3.3436	3.9177	2.6287	3.3436
C2	1.4084		2.3504	1.5145	3.6706	2.5330	4.2336	1.1022	1.1006	2.6066	2.6147	2.1308	2.1249	3.9453	4.4635	3.4812	2.7885	2.8056	5.2658	3.8845	4.4383
C3	1.4084	2.3504		3.6706	1.5145	4.2336	2.5330	2.6066	2.6147	1.1022	1.1006	3.9453	4.4635	2.1308	2.1249	5.2658	3.8845	4.4383	3.4812	2.7885	2.8056
C4	2.3827	1.5145	3.6706		4.7567	1.5217	5.0678	2.1595	2.1609	4.0013	3.9999	1.0943	1.0948	4.8431	5.6899	2.1708	2.1622	2.1696	6.0316	4.4227	5.3643
C5	2.3827	3.6706	1.5145	4.7567		5.0678	1.5217	4.0013	3.9999	2.1595	2.1609	4.8431	5.6899	1.0943	1.0948	6.0316	4.4227	5.3643	2.1708	2.1622	2.1696
C6	2.9347	2.5330	4.2336	1.5217	5.0678		5.5084	2.7794	3.4833	4.8797	4.3996	2.1579	2.1610	4.8148	6.0357	1.0921	1.0909	1.0938	6.3216	4.8193	6.0634
C7	2.9347	4.2336	2.5330	5.0678	1.5217	5.5084		4.8797	4.3996	2.7794	3.4833	4.8148	6.0357	2.1579	2.1610	6.3216	4.8193	6.0634	1.0921	1.0909	1.0938
H8	2.0611	1.1022	2.6066	2.1595	4.0013	2.7794	4.8797		1.7747	2.9600	2.3838	3.0530	2.4888	4.1648	4.6391	3.7832	3.1265	2.6029	5.8702	4.6824	5.1359
H9	2.0613	1.1006	2.6147	2.1609	3.9999	3.4833	4.3996	1.7747		2.3838	2.9835	2.4769	2.4303	4.5274	4.6726	4.3133	3.8062	3.7951	5.4854	4.1397	4.3281
H10	2.0611	2.6066	1.1022	4.0013	2.1595	4.8797	2.7794	2.9600	2.3838		1.7747	4.1648	4.6391	3.0530	2.4888	5.8702	4.6824	5.1359	3.7832	3.1265	2.6029
H11	2.0613	2.6147	1.1006	3.9999	2.1609	4.3996	3.4833	2.3838	2.9835	1.7747		4.5274	4.6726	2.4769	2.4303	5.4854	4.1397	4.3281	4.3133	3.8062	3.7951
H12	2.6213	2.1308	3.9453	1.0943	4.8431	2.1579	4.8148	3.0530	2.4769	4.1648	4.5274		1.7567	5.0102	5.8370	2.4987	2.5155	3.0725	5.7482	4.0231	5.0422
H13	3.3126	2.1249	4.4635	1.0948	5.6899	2.1610	6.0357	2.4888	2.4303	4.6391	4.6726	1.7567		5.8370	6.5566	2.5109	3.0689	2.5157	7.0366	5.4276	6.2240
H14	2.6213	3.9453	2.1308	4.8431	1.0943	4.8148	2.1579	4.1648	4.5274	3.0530	2.4769	5.0102	5.8370		1.7567	5.7482	4.0231	5.0422	2.4987	2.5155	3.0725
H15	3.3126	4.4635	2.1249	5.6899	1.0948	6.0357	2.1610	4.6391	4.6726	2.4888	2.4303	5.8370	6.5566	1.7567		7.0366	5.4276	6.2240	2.5109	3.0689	2.5157
H16	3.9177	3.4812	5.2658	2.1708	6.0316	1.0921	6.3216	3.7832	4.3133	5.8702	5.4854	2.4987	2.5109	5.7482	7.0366		1.7686	1.7657	7.0884	5.5197	6.8748
H17	2.6287	2.7885	3.8845	2.1622	4.4227	1.0909	4.8193	3.1265	3.8062	4.6824	4.1397	2.5155	3.0689	4.0231	5.4276	1.7686		1.7655	5.5197	4.1158	5.5174
H18	3.3436	2.8056	4.4383	2.1696	5.3643	1.0938	6.0634	2.6029	3.7951	5.1359	4.3281	3.0725	2.5157	5.0422	6.2240	1.7657	1.7655		6.8748	5.5174	6.6390
H19	3.9177	5.2658	3.4812	6.0316	2.1708	6.3216	1.0921	5.8702	5.4854	3.7832	4.3133	5.7482	7.0366	2.4987	2.5109	7.0884	5.5197	6.8748		1.7686	1.7657
H20	2.6287	3.8845	2.7885	4.4227	2.1622	4.8193	1.0909	4.6824	4.1397	3.1265	3.8062	4.0231	5.4276	2.5155	3.0689	5.5197	4.1158	5.5174	1.7686		1.7655
H21	3.3436	4.4383	2.8056	5.3643	2.1696	6.0634	1.0938	5.1359	4.3281	2.6029	3.7951	5.0422	6.2240	3.0725	2.5157	6.8748	5.5174	6.6390	1.7657	1.7655

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.154	O1	C2	H8	109.759
O1	C2	H9	109.879	O1	C3	C5	109.154
O1	C3	H10	109.759	O1	C3	H11	109.879
C2	O1	C3	113.103	C2	C4	C6	113.079
C2	C4	H12	108.452	C2	C4	H13	107.968
C3	C5	C7	113.079	C3	C5	H14	108.452
C3	C5	H15	107.968	C4	C2	H8	110.238
C4	C2	H9	110.447	C4	C6	H16	111.236
C4	C6	H17	110.624	C4	C6	H18	111.043
C5	C3	H10	110.238	C5	C3	H11	110.447
C5	C7	H19	111.236	C5	C7	H20	110.624
C5	C7	H21	111.043	C6	C4	H12	110.082
C6	C4	H13	110.293	C7	C5	H14	110.082
C7	C5	H15	110.293	H8	C2	H9	107.347
H10	C3	H11	107.347	H12	C4	H13	106.738
H14	C5	H15	106.738	H16	C6	H17	108.224
H16	C6	H18	107.756	H17	C6	H18	107.822
H19	C7	H20	108.224	H19	C7	H21	107.756
H20	C7	H21	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.326
2	C	-0.043
3	C	-0.043
4	C	-0.336
5	C	-0.336
6	C	-0.519
7	C	-0.519
8	H	0.128
9	H	0.129
10	H	0.128
11	H	0.129
12	H	0.167
13	H	0.152
14	H	0.167
15	H	0.152
16	H	0.154
17	H	0.179
18	H	0.152
19	H	0.154
20	H	0.179
21	H	0.152

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.055	1.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.165	0.359	0.000
y	0.359	-43.986	0.000
z	0.000	0.000	-46.121

Traceless
	x	y	z
x	-2.111	0.359	0.000
y	0.359	2.657	0.000
z	0.000	0.000	-0.546

Polar
3z²-r²	-1.092
x²-y²	-3.179
xy	0.359
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.602	-0.484	0.000
y	-0.484	12.643	0.000
z	0.000	0.000	10.815

<r²> (average value of r²) Å²

<r²>	342.608
(<r²>)^1/2	18.510

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B1B95/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B1B95/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)