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 HF/6-31G

	hartrees
Energy at 0K	-310.081621
Energy at 298.15K	-310.097534
HF Energy	-310.081621
Nuclear repulsion energy	313.947009

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	2943	76.28
2	A₁	3211	2899	40.62
3	A₁	3183	2874	39.37
4	A₁	3158	2852	72.64
5	A₁	1697	1532	0.66
6	A₁	1666	1504	11.35
7	A₁	1655	1494	0.00
8	A₁	1600	1445	0.00
9	A₁	1578	1425	3.49
10	A₁	1494	1349	1.55
11	A₁	1278	1154	0.27
12	A₁	1141	1030	3.66
13	A₁	1048	946	21.29
14	A₁	1005	907	6.92
15	A₁	459	415	1.60
16	A₁	336	304	0.19
17	A₁	109	98	0.33
18	A₂	3264	2947	0.00
19	A₂	3233	2919	0.00
20	A₂	3184	2875	0.00
21	A₂	1659	1498	0.00
22	A₂	1448	1308	0.00
23	A₂	1394	1259	0.00
24	A₂	1296	1170	0.00
25	A₂	995	899	0.00
26	A₂	845	763	0.00
27	A₂	244	220	0.00
28	A₂	137	124	0.00
29	A₂	74	67	0.00
30	B₁	3265	2948	192.12
31	B₁	3233	2919	7.26
32	B₁	3188	2879	95.37
33	B₁	1659	1498	16.26
34	B₁	1452	1311	0.12
35	B₁	1400	1264	3.61
36	B₁	1318	1190	8.57
37	B₁	1007	909	4.15
38	B₁	848	766	2.96
39	B₁	246	222	0.39
40	B₁	166	150	11.98
41	B₁	54	48	0.83
42	B₂	3260	2943	26.75
43	B₂	3210	2898	2.91
44	B₂	3182	2873	57.97
45	B₂	3148	2842	5.30
46	B₂	1683	1519	8.29
47	B₂	1664	1503	0.31
48	B₂	1654	1494	4.28
49	B₂	1581	1428	13.92
50	B₂	1546	1396	37.21
51	B₂	1478	1335	17.57
52	B₂	1250	1128	135.68
53	B₂	1233	1114	127.86
54	B₂	1123	1014	1.57
55	B₂	973	879	1.30
56	B₂	546	493	6.37
57	B₂	275	248	1.58

Unscaled Zero Point Vibrational Energy (zpe) 45647.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 41214.6 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 HF/6-31G

A	B	C
0.46162	0.02620	0.02549

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

Geometric Data calculated at HF/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.295
C2	0.000	1.218	-0.448
C3	0.000	-1.218	-0.448
C4	0.000	2.370	0.540
C5	0.000	-2.370	0.540
C6	0.000	3.735	-0.154
C7	0.000	-3.735	-0.154
H8	0.879	1.259	-1.088
H9	-0.879	1.259	-1.088
H10	-0.879	-1.259	-1.088
H11	0.879	-1.259	-1.088
H12	0.870	2.272	1.179
H13	-0.870	2.272	1.179
H14	-0.870	-2.272	1.179
H15	0.870	-2.272	1.179
H16	0.000	4.538	0.574
H17	-0.877	3.860	-0.781
H18	0.877	3.860	-0.781
H19	0.000	-4.538	0.574
H20	0.877	-3.860	-0.781
H21	-0.877	-3.860	-0.781

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		1.4269	1.4269	2.3830	2.3830	3.7621	3.7621	2.0665	2.0665	2.0665	2.0665	2.5890	2.5890	2.5890	2.5890	4.5469	4.1023	4.1023	4.5469	4.1023	4.1023
C2	1.4269		2.4359	1.5181	3.7219	2.5345	4.9620	1.0878	1.0878	2.7047	2.7047	2.1255	2.1255	3.9483	3.9483	3.4743	2.8039	2.8039	5.8464	5.1642	5.1642
C3	1.4269	2.4359		3.7219	1.5181	4.9620	2.5345	2.7047	2.7047	1.0878	1.0878	3.9483	3.9483	2.1255	2.1255	5.8464	5.1642	5.1642	3.4743	2.8039	2.8039
C4	2.3830	1.5181	3.7219		4.7407	1.5309	6.1449	2.1585	2.1585	4.0735	4.0735	1.0841	1.0841	4.7667	4.7667	2.1683	2.1755	2.1755	6.9088	6.4292	6.4292
C5	2.3830	3.7219	1.5181	4.7407		6.1449	1.5309	4.0735	4.0735	2.1585	2.1585	4.7667	4.7667	1.0841	1.0841	6.9088	6.4292	6.4292	2.1683	2.1755	2.1755
C6	3.7621	2.5345	4.9620	1.5309	6.1449		7.4706	2.7892	2.7892	5.1561	5.1561	2.1616	2.1616	6.2150	6.2150	1.0836	1.0854	1.0854	8.3056	7.6718	7.6718
C7	3.7621	4.9620	2.5345	6.1449	1.5309	7.4706		5.1561	5.1561	2.7892	2.7892	6.2150	6.2150	2.1616	2.1616	8.3056	7.6718	7.6718	1.0836	1.0854	1.0854
H8	2.0665	1.0878	2.7047	2.1585	4.0735	2.7892	5.1561		1.7574	3.0701	2.5174	2.4838	3.0377	4.5463	4.1965	3.7805	3.1537	2.6198	6.0944	5.1283	5.4205
H9	2.0665	1.0878	2.7047	2.1585	4.0735	2.7892	5.1561	1.7574		2.5174	3.0701	3.0377	2.4838	4.1965	4.5463	3.7805	2.6198	3.1537	6.0944	5.4205	5.1283
H10	2.0665	2.7047	1.0878	4.0735	2.1585	5.1561	2.7892	3.0701	2.5174		1.7574	4.5463	4.1965	2.4838	3.0377	6.0944	5.1283	5.4205	3.7805	3.1537	2.6198
H11	2.0665	2.7047	1.0878	4.0735	2.1585	5.1561	2.7892	2.5174	3.0701	1.7574		4.1965	4.5463	3.0377	2.4838	6.0944	5.4205	5.1283	3.7805	2.6198	3.1537
H12	2.5890	2.1255	3.9483	1.0841	4.7667	2.1616	6.2150	2.4838	3.0377	4.5463	4.1965		1.7400	4.8667	4.5450	2.5014	3.0683	2.5223	6.8928	6.4384	6.6712
H13	2.5890	2.1255	3.9483	1.0841	4.7667	2.1616	6.2150	3.0377	2.4838	4.1965	4.5463	1.7400		4.5450	4.8667	2.5014	2.5223	3.0683	6.8928	6.6712	6.4384
H14	2.5890	3.9483	2.1255	4.7667	1.0841	6.2150	2.1616	4.5463	4.1965	2.4838	3.0377	4.8667	4.5450		1.7400	6.8928	6.4384	6.6712	2.5014	3.0683	2.5223
H15	2.5890	3.9483	2.1255	4.7667	1.0841	6.2150	2.1616	4.1965	4.5463	3.0377	2.4838	4.5450	4.8667	1.7400		6.8928	6.6712	6.4384	2.5014	2.5223	3.0683
H16	4.5469	3.4743	5.8464	2.1683	6.9088	1.0836	8.3056	3.7805	3.7805	6.0944	6.0944	2.5014	2.5014	6.8928	6.8928		1.7505	1.7505	9.0767	8.5524	8.5524
H17	4.1023	2.8039	5.1642	2.1755	6.4292	1.0854	7.6718	3.1537	2.6198	5.1283	5.4205	3.0683	2.5223	6.4384	6.6712	1.7505		1.7541	8.5524	7.9174	7.7207
H18	4.1023	2.8039	5.1642	2.1755	6.4292	1.0854	7.6718	2.6198	3.1537	5.4205	5.1283	2.5223	3.0683	6.6712	6.4384	1.7505	1.7541		8.5524	7.7207	7.9174
H19	4.5469	5.8464	3.4743	6.9088	2.1683	8.3056	1.0836	6.0944	6.0944	3.7805	3.7805	6.8928	6.8928	2.5014	2.5014	9.0767	8.5524	8.5524		1.7505	1.7505
H20	4.1023	5.1642	2.8039	6.4292	2.1755	7.6718	1.0854	5.1283	5.4205	3.1537	2.6198	6.4384	6.6712	3.0683	2.5223	8.5524	7.9174	7.7207	1.7505		1.7541
H21	4.1023	5.1642	2.8039	6.4292	2.1755	7.6718	1.0854	5.4205	5.1283	2.6198	3.1537	6.6712	6.4384	2.5223	3.0683	8.5524	7.7207	7.9174	1.7505	1.7541

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	107.986	O1	C2	H8	109.785
O1	C2	H9	109.785	O1	C3	C5	107.986
O1	C3	H10	109.785	O1	C3	H11	109.785
C2	O1	C3	117.200	C2	C4	C6	112.456
C2	C4	H12	108.382	C2	C4	H13	108.382
C3	C5	C7	112.456	C3	C5	H14	108.382
C3	C5	H15	108.382	C4	C2	H8	110.766
C4	C2	H9	110.766	C4	C6	H16	110.897
C4	C6	H17	111.371	C4	C6	H18	111.371
C5	C3	H10	110.766	C5	C3	H11	110.766
C5	C7	H19	110.897	C5	C7	H20	111.371
C5	C7	H21	111.371	C6	C4	H12	110.339
C6	C4	H13	110.339	C7	C5	H14	110.339
C7	C5	H15	110.339	H8	C2	H9	107.755
H10	C3	H11	107.755	H12	C4	H13	106.749
H14	C5	H15	106.749	H16	C6	H17	107.610
H16	C6	H18	107.610	H17	C6	H18	107.802
H19	C7	H20	107.610	H19	C7	H21	107.610
H20	C7	H21	107.802

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.737
2	C	0.069
3	C	0.069
4	C	-0.304
5	C	-0.304
6	C	-0.470
7	C	-0.470
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.171
13	H	0.171
14	H	0.171
15	H	0.171
16	H	0.161
17	H	0.150
18	H	0.150
19	H	0.161
20	H	0.150
21	H	0.150

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	-1.473	1.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.585	0.000	0.000
y	0.000	-43.677	0.000
z	0.000	0.000	-47.413

Traceless
	x	y	z
x	-1.040	0.000	0.000
y	0.000	3.322	0.000
z	0.000	0.000	-2.281

Polar
3z²-r²	-4.563
x²-y²	-2.908
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	8.705	0.000	0.000
y	0.000	11.766	0.000
z	0.000	0.000	8.820

<r²> (average value of r²) Å²

<r²>	438.590
(<r²>)^1/2	20.943

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-310.082057
Energy at 298.15K	-310.098203
HF Energy	-310.082057
Nuclear repulsion energy	324.820191

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	2970	12.82
2	A	3251	2935	91.27
3	A	3230	2917	0.07
4	A	3197	2886	21.58
5	A	3188	2878	2.23
6	A	3180	2871	19.17
7	A	3159	2853	73.70
8	A	1693	1529	1.05
9	A	1667	1505	6.47
10	A	1654	1493	5.83
11	A	1645	1485	0.14
12	A	1597	1442	3.25
13	A	1571	1419	1.31
14	A	1535	1386	0.19
15	A	1443	1303	1.22
16	A	1392	1257	0.02
17	A	1297	1171	3.07
18	A	1253	1131	8.68
19	A	1170	1056	4.23
20	A	1037	937	0.92
21	A	1009	911	18.13
22	A	960	867	1.17
23	A	829	748	1.11
24	A	511	461	0.00
25	A	356	322	0.65
26	A	278	251	0.69
27	A	170	153	0.16
28	A	117	106	0.06
29	A	47	42	0.00
30	B	3289	2970	58.51
31	B	3251	2935	72.89
32	B	3230	2917	46.19
33	B	3198	2888	129.22
34	B	3189	2879	101.29
35	B	3180	2871	32.22
36	B	3150	2845	1.70
37	B	1678	1515	6.10
38	B	1666	1505	9.46
39	B	1653	1493	7.68
40	B	1645	1485	3.15
41	B	1576	1423	14.11
42	B	1534	1385	17.11
43	B	1531	1382	43.47
44	B	1435	1296	1.54
45	B	1400	1264	8.04
46	B	1299	1173	6.98
47	B	1252	1130	130.50
48	B	1216	1098	76.06
49	B	1120	1011	46.69
50	B	1034	934	1.22
51	B	938	847	0.20
52	B	875	790	2.47
53	B	534	482	1.85
54	B	346	312	1.01
55	B	235	213	3.60
56	B	177	160	10.25
57	B	75	68	3.20

Unscaled Zero Point Vibrational Energy (zpe) 45715.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 41276.6 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 HF/6-31G

A	B	C
0.17283	0.03738	0.03538

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

Geometric Data calculated at HF/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.176
C2	0.018	1.219	0.921
C3	-0.018	-1.219	0.921
C4	0.000	2.378	-0.061
C5	0.000	-2.378	-0.061
C6	-1.275	2.428	-0.904
C7	1.275	-2.428	-0.904
H8	-0.847	1.258	1.579
H9	0.911	1.253	1.540
H10	0.847	-1.258	1.579
H11	-0.911	-1.253	1.540
H12	0.866	2.289	-0.708
H13	0.113	3.303	0.498
H14	-0.866	-2.289	-0.708
H15	-0.113	-3.303	0.498
H16	-1.248	3.260	-1.599
H17	-1.391	1.514	-1.471
H18	-2.153	2.550	-0.277
H19	1.248	-3.260	-1.599
H20	1.391	-1.514	-1.471
H21	2.153	-2.550	-0.277

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		1.4283	1.4283	2.3896	2.3896	2.9479	2.9479	2.0660	2.0636	2.0660	2.0636	2.6021	3.3206	2.6021	3.3206	3.9165	2.6345	3.3678	3.9165	2.6345	3.3678
C2	1.4283		2.4382	1.5189	3.7284	2.5425	4.2676	1.0879	1.0870	2.6941	2.7125	2.1251	2.1287	3.9671	4.5436	3.4811	2.7911	2.8138	5.2845	3.8826	4.4939
C3	1.4283	2.4382		3.7284	1.5189	4.2676	2.5425	2.6941	2.7125	1.0879	1.0870	3.9671	4.5436	2.1251	2.1287	5.2845	3.8826	4.4939	3.4811	2.7911	2.8138
C4	2.3896	1.5189	3.7284		4.7555	1.5295	5.0433	2.1590	2.1579	4.0779	4.0714	1.0845	1.0871	4.7901	5.7094	2.1681	2.1602	2.1706	5.9759	4.3669	5.3817
C5	2.3896	3.7284	1.5189	4.7555		5.0433	1.5295	4.0779	4.0714	2.1590	2.1579	4.7901	5.7094	1.0845	1.0871	5.9759	4.3669	5.3817	2.1681	2.1602	2.1706
C6	2.9479	2.5425	4.2676	1.5295	5.0433		5.4855	2.7781	3.4830	4.9256	4.4337	2.1547	2.1585	4.7389	6.0137	1.0845	1.0815	1.0859	6.2618	4.7930	6.0768
C7	2.9479	4.2676	2.5425	5.0433	1.5295	5.4855		4.9256	4.4337	2.7781	3.4830	4.7389	6.0137	2.1547	2.1585	6.2618	4.7930	6.0768	1.0845	1.0815	1.0859
H8	2.0660	1.0879	2.6941	2.1590	4.0779	2.7781	4.9256		1.7586	3.0340	2.5127	3.0376	2.5044	4.2205	4.7449	3.7773	3.1083	2.6108	5.9083	4.6902	5.1910
H9	2.0636	1.0870	2.7125	2.1579	4.0714	3.4830	4.4337	1.7586		2.5127	3.0986	2.4750	2.4337	4.5558	4.7848	4.3056	3.7984	3.7904	5.5079	4.1172	4.3937
H10	2.0660	2.6941	1.0879	4.0779	2.1590	4.9256	2.7781	3.0340	2.5127		1.7586	4.2205	4.7449	3.0376	2.5044	5.9083	4.6902	5.1910	3.7773	3.1083	2.6108
H11	2.0636	2.7125	1.0870	4.0714	2.1579	4.4337	3.4830	2.5127	3.0986	1.7586		4.5558	4.7848	2.4750	2.4337	5.5079	4.1172	4.3937	4.3056	3.7984	3.7904
H12	2.6021	2.1251	3.9671	1.0845	4.7901	2.1547	4.7389	3.0376	2.4750	4.2205	4.5558		1.7463	4.8944	5.8037	2.4912	2.5050	3.0609	5.6333	3.9143	5.0253
H13	3.3206	2.1287	4.5436	1.0871	5.7094	2.1585	6.0137	2.5044	2.4337	4.7449	4.7848	1.7463		5.8037	6.6100	2.5002	3.0557	2.5107	6.9832	5.3587	6.2463
H14	2.6021	3.9671	2.1251	4.7901	1.0845	4.7389	2.1547	4.2205	4.5558	3.0376	2.4750	4.8944	5.8037		1.7463	5.6333	3.9143	5.0253	2.4912	2.5050	3.0609
H15	3.3206	4.5436	2.1287	5.7094	1.0871	6.0137	2.1585	4.7449	4.7848	2.5044	2.4337	5.8037	6.6100	1.7463		6.9832	5.3587	6.2463	2.5002	3.0557	2.5107
H16	3.9165	3.4811	5.2845	2.1681	5.9759	1.0845	6.2618	3.7773	4.3056	5.9083	5.5079	2.4912	2.5002	5.6333	6.9832		1.7567	1.7531	6.9822	5.4569	6.8609
H17	2.6345	2.7911	3.8826	2.1602	4.3669	1.0815	4.7930	3.1083	3.7984	4.6902	4.1172	2.5050	3.0557	3.9143	5.3587	1.7567		1.7546	5.4569	4.1123	5.5229
H18	3.3678	2.8138	4.4939	2.1706	5.3817	1.0859	6.0768	2.6108	3.7904	5.1910	4.3937	3.0609	2.5107	5.0253	6.2463	1.7531	1.7546		6.8609	5.5229	6.6744
H19	3.9165	5.2845	3.4811	5.9759	2.1681	6.2618	1.0845	5.9083	5.5079	3.7773	4.3056	5.6333	6.9832	2.4912	2.5002	6.9822	5.4569	6.8609		1.7567	1.7531
H20	2.6345	3.8826	2.7911	4.3669	2.1602	4.7930	1.0815	4.6902	4.1172	3.1083	3.7984	3.9143	5.3587	2.5050	3.0557	5.4569	4.1123	5.5229	1.7567		1.7546
H21	3.3678	4.4939	2.8138	5.3817	2.1706	6.0768	1.0859	5.1910	4.3937	2.6108	3.7904	5.0253	6.2463	3.0609	2.5107	6.8609	5.5229	6.6744	1.7531	1.7546

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	108.307	O1	C2	H8	109.648
O1	C2	H9	109.508	O1	C3	C5	108.307
O1	C3	H10	109.648	O1	C3	H11	109.508
C2	O1	C3	117.191	C2	C4	C6	113.034
C2	C4	H12	108.268	C2	C4	H13	108.400
C3	C5	C7	113.034	C3	C5	H14	108.268
C3	C5	H15	108.400	C4	C2	H8	110.742
C4	C2	H9	110.710	C4	C6	H16	110.934
C4	C6	H17	110.487	C4	C6	H18	111.055
C5	C3	H10	110.742	C5	C3	H11	110.710
C5	C7	H19	110.934	C5	C7	H20	110.487
C5	C7	H21	111.055	C6	C4	H12	109.867
C6	C4	H13	110.015	C7	C5	H14	109.867
C7	C5	H15	110.015	H8	C2	H9	107.916
H10	C3	H11	107.916	H12	C4	H13	107.060
H14	C5	H15	107.060	H16	C6	H17	108.396
H16	C6	H18	107.749	H17	C6	H18	108.108
H19	C7	H20	108.396	H19	C7	H21	107.749
H20	C7	H21	108.108

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.728
2	C	0.058
3	C	0.058
4	C	-0.309
5	C	-0.309
6	C	-0.451
7	C	-0.451
8	H	0.136
9	H	0.142
10	H	0.136
11	H	0.142
12	H	0.170
13	H	0.146
14	H	0.170
15	H	0.146
16	H	0.147
17	H	0.185
18	H	0.140
19	H	0.147
20	H	0.185
21	H	0.140

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	1.524	1.524
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.423	0.512	0.000
y	0.512	-44.203	0.000
z	0.000	0.000	-45.528

Traceless
	x	y	z
x	-2.557	0.512	0.000
y	0.512	2.273	0.000
z	0.000	0.000	0.285

Polar
3z²-r²	0.569
x²-y²	-3.220
xy	0.512
xz	0.000
yz	0.000

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

	x	y	z
x	9.005	-0.408	0.000
y	-0.408	10.884	0.000
z	0.000	0.000	9.112

<r²> (average value of r²) Å²

<r²>	343.928
(<r²>)^1/2	18.545

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

using model chemistry: HF/6-31G

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: HF/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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