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 B3LYP/6-31G

	hartrees
Energy at 0K	-312.205646
Energy at 298.15K	-312.221151
HF Energy	-312.205646
Nuclear repulsion energy	311.307722

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3003	57.37
2	A₁	3056	2940	47.81
3	A₁	3039	2923	21.13
4	A₁	2978	2865	85.23
5	A₁	1576	1516	1.27
6	A₁	1553	1494	9.06
7	A₁	1543	1484	0.01
8	A₁	1473	1417	0.07
9	A₁	1455	1400	3.44
10	A₁	1376	1324	0.62
11	A₁	1185	1140	0.01
12	A₁	1069	1028	1.09
13	A₁	958	921	4.76
14	A₁	936	901	19.54
15	A₁	431	414	0.70
16	A₁	316	304	0.17
17	A₁	103	100	0.30
18	A₂	3116	2998	0.00
19	A₂	3089	2971	0.00
20	A₂	3006	2892	0.00
21	A₂	1546	1488	0.00
22	A₂	1339	1288	0.00
23	A₂	1285	1236	0.00
24	A₂	1190	1144	0.00
25	A₂	926	891	0.00
26	A₂	794	764	0.00
27	A₂	234	225	0.00
28	A₂	134	129	0.00
29	A₂	74	72	0.00
30	B₁	3117	2998	158.18
31	B₁	3089	2971	1.18
32	B₁	3007	2893	110.56
33	B₁	1546	1488	16.54
34	B₁	1340	1289	0.01
35	B₁	1289	1240	1.79
36	B₁	1215	1168	4.96
37	B₁	937	902	3.62
38	B₁	796	766	5.44
39	B₁	235	226	0.17
40	B₁	152	146	8.16
41	B₁	53	51	0.53
42	B₂	3121	3003	24.06
43	B₂	3055	2939	3.14
44	B₂	3039	2923	47.34
45	B₂	2969	2856	11.41
46	B₂	1563	1504	7.05
47	B₂	1549	1490	0.01
48	B₂	1541	1482	7.08
49	B₂	1462	1406	9.87
50	B₂	1417	1363	22.76
51	B₂	1359	1307	18.44
52	B₂	1150	1107	0.37
53	B₂	1101	1059	207.58
54	B₂	1060	1020	1.28
55	B₂	913	878	1.08
56	B₂	511	492	6.33
57	B₂	254	244	1.23

Unscaled Zero Point Vibrational Energy (zpe) 42869.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 41240.9 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 B3LYP/6-31G

A	B	C
0.45064	0.02586	0.02514

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.360
C2	0.000	1.219	-0.427
C3	0.000	-1.219	-0.427
C4	0.000	2.401	0.536
C5	0.000	-2.401	0.536
C6	0.000	3.753	-0.194
C7	0.000	-3.753	-0.194
H8	0.890	1.247	-1.079
H9	-0.890	1.247	-1.079
H10	-0.890	-1.247	-1.079
H11	0.890	-1.247	-1.079
H12	0.880	2.318	1.186
H13	-0.880	2.318	1.186
H14	-0.880	-2.318	1.186
H15	0.880	-2.318	1.186
H16	0.000	4.584	0.520
H17	-0.886	3.863	-0.832
H18	0.886	3.863	-0.832
H19	0.000	-4.584	0.520
H20	0.886	-3.863	-0.832
H21	-0.886	-3.863	-0.832

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		1.4511	1.4511	2.4073	2.4073	3.7939	3.7939	2.1018	2.1018	2.1018	2.1018	2.6137	2.6137	2.6137	2.6137	4.5867	4.1387	4.1387	4.5867	4.1387	4.1387
C2	1.4511		2.4375	1.5251	3.7457	2.5452	4.9774	1.1032	1.1032	2.7008	2.7008	2.1417	2.1417	3.9861	3.9861	3.4960	2.8179	2.8179	5.8795	5.1742	5.1742
C3	1.4511	2.4375		3.7457	1.5251	4.9774	2.5452	2.7008	2.7008	1.1032	1.1032	3.9861	3.9861	2.1417	2.1417	5.8795	5.1742	5.1742	3.4960	2.8179	2.8179
C4	2.4073	1.5251	3.7457		4.8017	1.5369	6.1972	2.1755	2.1755	4.0872	4.0872	1.0971	1.0971	4.8444	4.8444	2.1831	2.1896	2.1896	6.9848	6.4724	6.4724
C5	2.4073	3.7457	1.5251	4.8017		6.1972	1.5369	4.0872	4.0872	2.1755	2.1755	4.8444	4.8444	1.0971	1.0971	6.9848	6.4724	6.4724	2.1831	2.1896	2.1896
C6	3.7939	2.5452	4.9774	1.5369	6.1972		7.5064	2.8032	2.8032	5.1549	5.1549	2.1766	2.1766	6.2884	6.2884	1.0954	1.0973	1.0973	8.3676	7.6940	7.6940
C7	3.7939	4.9774	2.5452	6.1972	1.5369	7.5064		5.1549	5.1549	2.8032	2.8032	6.2884	6.2884	2.1766	2.1766	8.3676	7.6940	7.6940	1.0954	1.0973	1.0973
H8	2.1018	1.1032	2.7008	2.1755	4.0872	2.8032	5.1549		1.7794	3.0631	2.4933	2.5060	3.0679	4.5796	4.2238	3.8061	3.1717	2.6280	6.1110	5.1156	5.4151
H9	2.1018	1.1032	2.7008	2.1755	4.0872	2.8032	5.1549	1.7794		2.4933	3.0631	3.0679	2.5060	4.2238	4.5796	3.8061	2.6280	3.1717	6.1110	5.4151	5.1156
H10	2.1018	2.7008	1.1032	4.0872	2.1755	5.1549	2.8032	3.0631	2.4933		1.7794	4.5796	4.2238	2.5060	3.0679	6.1110	5.1156	5.4151	3.8061	3.1717	2.6280
H11	2.1018	2.7008	1.1032	4.0872	2.1755	5.1549	2.8032	2.4933	3.0631	1.7794		4.2238	4.5796	3.0679	2.5060	6.1110	5.4151	5.1156	3.8061	2.6280	3.1717
H12	2.6137	2.1417	3.9861	1.0971	4.8444	2.1766	6.2884	2.5060	3.0679	4.5796	4.2238		1.7600	4.9596	4.6368	2.5201	3.0947	2.5412	6.9900	6.5024	6.7380
H13	2.6137	2.1417	3.9861	1.0971	4.8444	2.1766	6.2884	3.0679	2.5060	4.2238	4.5796	1.7600		4.6368	4.9596	2.5201	2.5412	3.0947	6.9900	6.7380	6.5024
H14	2.6137	3.9861	2.1417	4.8444	1.0971	6.2884	2.1766	4.5796	4.2238	2.5060	3.0679	4.9596	4.6368		1.7600	6.9900	6.5024	6.7380	2.5201	3.0947	2.5412
H15	2.6137	3.9861	2.1417	4.8444	1.0971	6.2884	2.1766	4.2238	4.5796	3.0679	2.5060	4.6368	4.9596	1.7600		6.9900	6.7380	6.5024	2.5201	2.5412	3.0947
H16	4.5867	3.4960	5.8795	2.1831	6.9848	1.0954	8.3676	3.8061	3.8061	6.1110	6.1110	2.5201	2.5201	6.9900	6.9900		1.7698	1.7698	9.1679	8.6002	8.6002
H17	4.1387	2.8179	5.1742	2.1896	6.4724	1.0973	7.6940	3.1717	2.6280	5.1156	5.4151	3.0947	2.5412	6.5024	6.7380	1.7698		1.7723	8.6002	7.9266	7.7259
H18	4.1387	2.8179	5.1742	2.1896	6.4724	1.0973	7.6940	2.6280	3.1717	5.4151	5.1156	2.5412	3.0947	6.7380	6.5024	1.7698	1.7723		8.6002	7.7259	7.9266
H19	4.5867	5.8795	3.4960	6.9848	2.1831	8.3676	1.0954	6.1110	6.1110	3.8061	3.8061	6.9900	6.9900	2.5201	2.5201	9.1679	8.6002	8.6002		1.7698	1.7698
H20	4.1387	5.1742	2.8179	6.4724	2.1896	7.6940	1.0973	5.1156	5.4151	3.1717	2.6280	6.5024	6.7380	3.0947	2.5412	8.6002	7.9266	7.7259	1.7698		1.7723
H21	4.1387	5.1742	2.8179	6.4724	2.1896	7.6940	1.0973	5.4151	5.1156	2.6280	3.1717	6.7380	6.5024	2.5412	3.0947	8.6002	7.7259	7.9266	1.7698	1.7723

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	107.942	O1	C2	H8	109.992
O1	C2	H9	109.992	O1	C3	C5	107.942
O1	C3	H10	109.992	O1	C3	H11	109.992
C2	O1	C3	114.251	C2	C4	C6	112.450
C2	C4	H12	108.424	C2	C4	H13	108.424
C3	C5	C7	112.450	C3	C5	H14	108.424
C3	C5	H15	108.424	C4	C2	H8	110.710
C4	C2	H9	110.710	C4	C6	H16	110.958
C4	C6	H17	111.358	C4	C6	H18	111.358
C5	C3	H10	110.710	C5	C3	H11	110.710
C5	C7	H19	110.958	C5	C7	H20	111.358
C5	C7	H21	111.358	C6	C4	H12	110.340
C6	C4	H13	110.340	C7	C5	H14	110.340
C7	C5	H15	110.340	H8	C2	H9	107.505
H10	C3	H11	107.505	H12	C4	H13	106.665
H14	C5	H15	106.665	H16	C6	H17	107.637
H16	C6	H18	107.637	H17	C6	H18	107.712
H19	C7	H20	107.637	H19	C7	H21	107.637
H20	C7	H21	107.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.540
2	C	0.011
3	C	0.011
4	C	-0.243
5	C	-0.243
6	C	-0.417
7	C	-0.417
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.143
13	H	0.143
14	H	0.143
15	H	0.143
16	H	0.139
17	H	0.133
18	H	0.133
19	H	0.139
20	H	0.133
21	H	0.133

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	-1.254	1.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.094	0.000	0.000
y	0.000	-42.782	0.000
z	0.000	0.000	-46.964

Traceless
	x	y	z
x	-1.222	0.000	0.000
y	0.000	3.747	0.000
z	0.000	0.000	-2.526

Polar
3z²-r²	-5.051
x²-y²	-3.313
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	8.973	0.000	0.000
y	0.000	12.844	0.000
z	0.000	0.000	9.197

<r²> (average value of r²) Å²

<r²>	443.874
(<r²>)^1/2	21.068

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-312.206118
Energy at 298.15K	-312.221839
HF Energy	-312.206118
Nuclear repulsion energy	322.024021

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3025	7.85
2	A	3113	2995	74.24
3	A	3082	2965	8.95
4	A	3044	2929	0.01
5	A	3040	2925	16.09
6	A	3013	2899	1.94
7	A	2982	2868	92.39
8	A	1569	1509	1.62
9	A	1557	1497	6.70
10	A	1540	1482	7.09
11	A	1529	1471	0.55
12	A	1469	1413	4.73
13	A	1446	1391	0.65
14	A	1415	1361	0.74
15	A	1336	1285	0.72
16	A	1276	1228	0.00
17	A	1193	1148	1.41
18	A	1152	1108	5.65
19	A	1094	1052	3.32
20	A	960	923	0.45
21	A	922	887	12.55
22	A	904	870	3.59
23	A	765	736	1.12
24	A	480	461	0.14
25	A	337	324	0.43
26	A	264	254	0.84
27	A	167	160	0.10
28	A	112	108	0.02
29	A	44	42	0.00
30	B	3144	3025	52.73
31	B	3113	2995	39.18
32	B	3082	2965	40.22
33	B	3044	2928	36.71
34	B	3041	2925	120.22
35	B	3014	2899	89.00
36	B	2972	2860	7.89
37	B	1556	1497	7.61
38	B	1552	1493	7.34
39	B	1540	1481	9.68
40	B	1529	1471	4.18
41	B	1455	1400	12.98
42	B	1414	1360	5.87
43	B	1400	1347	46.37
44	B	1328	1278	0.44
45	B	1281	1232	5.36
46	B	1197	1152	3.85
47	B	1141	1097	12.72
48	B	1110	1067	93.08
49	B	1032	993	104.93
50	B	960	923	0.52
51	B	887	853	0.21
52	B	812	781	3.62
53	B	500	481	1.49
54	B	328	315	1.02
55	B	221	213	3.02
56	B	167	160	6.89
57	B	71	68	2.40

Unscaled Zero Point Vibrational Energy (zpe) 42918.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 41287.4 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 B3LYP/6-31G

A	B	C
0.17471	0.03641	0.03475

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.120
C2	0.037	1.221	0.908
C3	-0.037	-1.221	0.908
C4	0.000	2.405	-0.054
C5	0.000	-2.405	-0.054
C6	-1.295	2.471	-0.877
C7	1.295	-2.471	-0.877
H8	-0.828	1.249	1.592
H9	0.952	1.240	1.521
H10	0.828	-1.249	1.592
H11	-0.952	-1.240	1.521
H12	0.866	2.330	-0.725
H13	0.127	3.327	0.530
H14	-0.866	-2.330	-0.725
H15	-0.127	-3.327	0.530
H16	-1.274	3.312	-1.580
H17	-1.429	1.547	-1.446
H18	-2.170	2.598	-0.226
H19	1.274	-3.312	-1.580
H20	1.429	-1.547	-1.446
H21	2.170	-2.598	-0.226

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		1.4531	1.4531	2.4110	2.4110	2.9629	2.9629	2.1006	2.0989	2.1006	2.0989	2.6255	3.3543	2.6255	3.3543	3.9349	2.6244	3.4029	3.9349	2.6244	3.4029
C2	1.4531		2.4422	1.5261	3.7508	2.5543	4.2894	1.1032	1.1021	2.6818	2.7215	2.1410	2.1415	4.0109	4.5657	3.5045	2.7920	2.8377	5.3164	3.8905	4.5188
C3	1.4531	2.4422		3.7508	1.5261	4.2894	2.5543	2.6818	2.7215	1.1032	1.1021	4.0109	4.5657	2.1410	2.1415	5.3164	3.8905	4.5188	3.5045	2.7920	2.8377
C4	2.4110	1.5261	3.7508		4.8093	1.5359	5.1116	2.1756	2.1784	4.0920	4.0827	1.0976	1.0992	4.8598	5.7624	2.1851	2.1716	2.1851	6.0525	4.4263	5.4561
C5	2.4110	3.7508	1.5261	4.8093		5.1116	1.5359	4.0920	4.0827	2.1756	2.1784	4.8598	5.7624	1.0976	1.0992	6.0525	4.4263	5.4561	2.1851	2.1716	2.1851
C6	2.9629	2.5543	4.2894	1.5359	5.1116		5.5801	2.7951	3.5098	4.9442	4.4315	2.1709	2.1764	4.8229	6.0795	1.0959	1.0938	1.0978	6.3673	4.8876	6.1751
C7	2.9629	4.2894	2.5543	5.1116	1.5359	5.5801		4.9442	4.4315	2.7951	3.5098	4.8229	6.0795	2.1709	2.1764	6.3673	4.8876	6.1751	1.0959	1.0938	1.0978
H8	2.1006	1.1032	2.6818	2.1756	4.0920	2.7951	4.9442		1.7816	2.9964	2.4925	3.0672	2.5213	4.2639	4.7490	3.8106	3.1118	2.6324	5.9401	4.7054	5.2051
H9	2.0989	1.1021	2.7215	2.1784	4.0827	3.5098	4.4315	1.7816		2.4925	3.1264	2.4980	2.4530	4.5925	4.7954	4.3437	3.8168	3.8269	5.5168	4.0978	4.3891
H10	2.1006	2.6818	1.1032	4.0920	2.1756	4.9442	2.7951	2.9964	2.4925		1.7816	4.2639	4.7490	3.0672	2.5213	5.9401	4.7054	5.2051	3.8106	3.1118	2.6324
H11	2.0989	2.7215	1.1021	4.0827	2.1784	4.4315	3.5098	2.4925	3.1264	1.7816		4.5925	4.7954	2.4980	2.4530	5.5168	4.0978	4.3891	4.3437	3.8168	3.8269
H12	2.6255	2.1410	4.0109	1.0976	4.8598	2.1709	4.8229	3.0672	2.4980	4.2639	4.5925		1.7648	4.9716	5.8789	2.5051	2.5299	3.0879	5.7212	3.9833	5.1226
H13	3.3543	2.1415	4.5657	1.0992	5.7624	2.1764	6.0795	2.5213	2.4530	4.7490	4.7954	1.7648		5.8789	6.6581	2.5335	3.0819	2.5256	7.0599	5.4176	6.3127
H14	2.6255	4.0109	2.1410	4.8598	1.0976	4.8229	2.1709	4.2639	4.5925	3.0672	2.4980	4.9716	5.8789		1.7648	5.7212	3.9833	5.1226	2.5051	2.5299	3.0879
H15	3.3543	4.5657	2.1415	5.7624	1.0992	6.0795	2.1764	4.7490	4.7954	2.5213	2.4530	5.8789	6.6581	1.7648		7.0599	5.4176	6.3127	2.5335	3.0819	2.5256
H16	3.9349	3.5045	5.3164	2.1851	6.0525	1.0959	6.3673	3.8106	4.3437	5.9401	5.5168	2.5051	2.5335	5.7212	7.0599		1.7773	1.7730	7.0976	5.5618	6.9735
H17	2.6244	2.7920	3.8905	2.1716	4.4263	1.0938	4.8876	3.1118	3.8168	4.7054	4.0978	2.5299	3.0819	3.9833	5.4176	1.7773		1.7730	5.5618	4.2116	5.6233
H18	3.4029	2.8377	4.5188	2.1851	5.4561	1.0978	6.1751	2.6324	3.8269	5.2051	4.3891	3.0879	2.5256	5.1226	6.3127	1.7730	1.7730		6.9735	5.6233	6.7705
H19	3.9349	5.3164	3.5045	6.0525	2.1851	6.3673	1.0959	5.9401	5.5168	3.8106	4.3437	5.7212	7.0599	2.5051	2.5335	7.0976	5.5618	6.9735		1.7773	1.7730
H20	2.6244	3.8905	2.7920	4.4263	2.1716	4.8876	1.0938	4.7054	4.0978	3.1118	3.8168	3.9833	5.4176	2.5299	3.0819	5.5618	4.2116	5.6233	1.7773		1.7730
H21	3.4029	4.5188	2.8377	5.4561	2.1851	6.1751	1.0978	5.2051	4.3891	2.6324	3.8269	5.1226	6.3127	3.0879	2.5256	6.9735	5.6233	6.7705	1.7730	1.7730

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	108.026	O1	C2	H8	109.763
O1	C2	H9	109.699	O1	C3	C5	108.026
O1	C3	H10	109.763	O1	C3	H11	109.699
C2	O1	C3	114.354	C2	C4	C6	113.061
C2	C4	H12	108.267	C2	C4	H13	108.216
C3	C5	C7	113.061	C3	C5	H14	108.267
C3	C5	H15	108.216	C4	C2	H8	110.641
C4	C2	H9	110.935	C4	C6	H16	111.151
C4	C6	H17	110.200	C4	C6	H18	111.037
C5	C3	H10	110.641	C5	C3	H11	110.935
C5	C7	H19	111.151	C5	C7	H20	110.200
C5	C7	H21	111.037	C6	C4	H12	109.921
C6	C4	H13	110.266	C7	C5	H14	109.921
C7	C5	H15	110.266	H8	C2	H9	107.777
H10	C3	H11	107.777	H12	C4	H13	106.898
H14	C5	H15	106.898	H16	C6	H17	108.510
H16	C6	H18	107.843	H17	C6	H18	107.992
H19	C7	H20	108.510	H19	C7	H21	107.843
H20	C7	H21	107.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.534
2	C	0.007
3	C	0.007
4	C	-0.248
5	C	-0.248
6	C	-0.402
7	C	-0.402
8	H	0.114
9	H	0.118
10	H	0.114
11	H	0.118
12	H	0.143
13	H	0.123
14	H	0.143
15	H	0.123
16	H	0.127
17	H	0.161
18	H	0.124
19	H	0.127
20	H	0.161
21	H	0.124

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	1.279	1.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.777	0.447	0.000
y	0.447	-43.644	0.000
z	0.000	0.000	-45.308

Traceless
	x	y	z
x	-2.301	0.447	0.000
y	0.447	2.399	0.000
z	0.000	0.000	-0.098

Polar
3z²-r²	-0.195
x²-y²	-3.133
xy	0.447
xz	0.000
yz	0.000

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

	x	y	z
x	9.375	-0.479	0.000
y	-0.479	11.766	0.000
z	0.000	0.000	9.538

<r²> (average value of r²) Å²

<r²>	349.687
(<r²>)^1/2	18.700

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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