CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-311.646546
Energy at 298.15K	-311.662133
HF Energy	-310.330448
Nuclear repulsion energy	315.759489

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 MP2/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3012	29.11
2	A₁	3085	2940	40.34
3	A₁	3067	2922	12.90
4	A₁	2998	2856	83.06
5	A₁	1540	1468	4.22
6	A₁	1524	1452	5.10
7	A₁	1510	1439	0.41
8	A₁	1452	1384	0.26
9	A₁	1419	1352	2.33
10	A₁	1342	1278	1.74
11	A₁	1187	1131	1.64
12	A₁	1085	1034	6.74
13	A₁	1018	970	17.66
14	A₁	934	890	7.26
15	A₁	435	415	0.66
16	A₁	321	305	0.39
17	A₁	104	100	0.19
18	A₂	3155	3006	0.00
19	A₂	3132	2984	0.00
20	A₂	3039	2896	0.00
21	A₂	1521	1449	0.00
22	A₂	1327	1265	0.00
23	A₂	1275	1215	0.00
24	A₂	1183	1127	0.00
25	A₂	902	859	0.00
26	A₂	768	732	0.00
27	A₂	237	226	0.00
28	A₂	141	135	0.00
29	A₂	73	69	0.00
30	B₁	3155	3006	83.87
31	B₁	3132	2984	2.73
32	B₁	3033	2890	78.99
33	B₁	1521	1449	13.96
34	B₁	1330	1267	0.82
35	B₁	1282	1221	2.51
36	B₁	1203	1147	3.97
37	B₁	915	871	2.27
38	B₁	771	735	2.57
39	B₁	241	230	0.44
40	B₁	160	152	5.38
41	B₁	58	55	0.18
42	B₂	3161	3012	18.56
43	B₂	3085	2940	1.51
44	B₂	3067	2922	33.52
45	B₂	2991	2851	13.55
46	B₂	1530	1458	8.03
47	B₂	1520	1449	0.00
48	B₂	1508	1437	1.51
49	B₂	1419	1352	5.09
50	B₂	1405	1339	27.56
51	B₂	1329	1266	8.88
52	B₂	1169	1113	217.96
53	B₂	1140	1086	14.54
54	B₂	1071	1021	0.70
55	B₂	913	870	1.29
56	B₂	517	493	5.11
57	B₂	250	238	0.75

Unscaled Zero Point Vibrational Energy (zpe) 42902.0 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 40881.3 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 MP2/aug-cc-pVTZ

A	B	C
0.44814	0.02682	0.02604

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.418
C2	0.000	1.172	-0.375
C3	0.000	-1.172	-0.375
C4	0.000	2.381	0.534
C5	0.000	-2.381	0.534
C6	0.000	3.682	-0.258
C7	0.000	-3.682	-0.258
H8	0.885	1.182	-1.026
H9	-0.885	1.182	-1.026
H10	-0.885	-1.182	-1.026
H11	0.885	-1.182	-1.026
H12	0.877	2.328	1.180
H13	-0.877	2.328	1.180
H14	-0.877	-2.328	1.180
H15	0.877	-2.328	1.180
H16	0.000	4.546	0.405
H17	-0.881	3.753	-0.897
H18	0.881	3.753	-0.897
H19	0.000	-4.546	0.405
H20	0.881	-3.753	-0.897
H21	-0.881	-3.753	-0.897

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		1.4156	1.4156	2.3842	2.3842	3.7437	3.7437	2.0656	2.0656	2.0656	2.0656	2.6016	2.6016	2.6016	2.6016	4.5455	4.0729	4.0729	4.5455	4.0729	4.0729
C2	1.4156		2.3445	1.5130	3.6682	2.5126	4.8557	1.0988	1.0988	2.5981	2.5981	2.1271	2.1271	3.9292	3.9292	3.4623	2.7761	2.7761	5.7708	5.0302	5.0302
C3	1.4156	2.3445		3.6682	1.5130	4.8557	2.5126	2.5981	2.5981	1.0988	1.0988	3.9292	3.9292	2.1271	2.1271	5.7708	5.0302	5.0302	3.4623	2.7761	2.7761
C4	2.3842	1.5130	3.6682		4.7627	1.5232	6.1150	2.1578	2.1578	3.9895	3.9895	1.0909	1.0909	4.8334	4.8334	2.1680	2.1690	2.1690	6.9281	6.3600	6.3600
C5	2.3842	3.6682	1.5130	4.7627		6.1150	1.5232	3.9895	3.9895	2.1578	2.1578	4.8334	4.8334	1.0909	1.0909	6.9281	6.3600	6.3600	2.1680	2.1690	2.1690
C6	3.7437	2.5126	4.8557	1.5232	6.1150		7.3642	2.7610	2.7610	5.0033	5.0033	2.1619	2.1619	6.2414	6.2414	1.0888	1.0904	1.0904	8.2543	7.5139	7.5139
C7	3.7437	4.8557	2.5126	6.1150	1.5232	7.3642		5.0033	5.0033	2.7610	2.7610	6.2414	6.2414	2.1619	2.1619	8.2543	7.5139	7.5139	1.0888	1.0904	1.0904
H8	2.0656	1.0988	2.5981	2.1578	3.9895	2.7610	5.0033		1.7710	2.9539	2.3642	2.4858	3.0474	4.5047	4.1455	3.7608	3.1218	2.5738	5.9697	4.9364	5.2430
H9	2.0656	1.0988	2.5981	2.1578	3.9895	2.7610	5.0033	1.7710		2.3642	2.9539	3.0474	2.4858	4.1455	4.5047	3.7608	2.5738	3.1218	5.9697	5.2430	4.9364
H10	2.0656	2.5981	1.0988	3.9895	2.1578	5.0033	2.7610	2.9539	2.3642		1.7710	4.5047	4.1455	2.4858	3.0474	5.9697	4.9364	5.2430	3.7608	3.1218	2.5738
H11	2.0656	2.5981	1.0988	3.9895	2.1578	5.0033	2.7610	2.3642	2.9539	1.7710		4.1455	4.5047	3.0474	2.4858	5.9697	5.2430	4.9364	3.7608	2.5738	3.1218
H12	2.6016	2.1271	3.9292	1.0909	4.8334	2.1619	6.2414	2.4858	3.0474	4.5047	4.1455		1.7546	4.9749	4.6552	2.5080	3.0720	2.5190	6.9721	6.4252	6.6615
H13	2.6016	2.1271	3.9292	1.0909	4.8334	2.1619	6.2414	3.0474	2.4858	4.1455	4.5047	1.7546		4.6552	4.9749	2.5080	2.5190	3.0720	6.9721	6.6615	6.4252
H14	2.6016	3.9292	2.1271	4.8334	1.0909	6.2414	2.1619	4.5047	4.1455	2.4858	3.0474	4.9749	4.6552		1.7546	6.9721	6.4252	6.6615	2.5080	3.0720	2.5190
H15	2.6016	3.9292	2.1271	4.8334	1.0909	6.2414	2.1619	4.1455	4.5047	3.0474	2.4858	4.6552	4.9749	1.7546		6.9721	6.6615	6.4252	2.5080	2.5190	3.0720
H16	4.5455	3.4623	5.7708	2.1680	6.9281	1.0888	8.2543	3.7608	3.7608	5.9697	5.9697	2.5080	2.5080	6.9721	6.9721		1.7606	1.7606	9.0911	8.4457	8.4457
H17	4.0729	2.7761	5.0302	2.1690	6.3600	1.0904	7.5139	3.1218	2.5738	4.9364	5.2430	3.0720	2.5190	6.4252	6.6615	1.7606		1.7623	8.4457	7.7094	7.5053
H18	4.0729	2.7761	5.0302	2.1690	6.3600	1.0904	7.5139	2.5738	3.1218	5.2430	4.9364	2.5190	3.0720	6.6615	6.4252	1.7606	1.7623		8.4457	7.5053	7.7094
H19	4.5455	5.7708	3.4623	6.9281	2.1680	8.2543	1.0888	5.9697	5.9697	3.7608	3.7608	6.9721	6.9721	2.5080	2.5080	9.0911	8.4457	8.4457		1.7606	1.7606
H20	4.0729	5.0302	2.7761	6.3600	2.1690	7.5139	1.0904	4.9364	5.2430	3.1218	2.5738	6.4252	6.6615	3.0720	2.5190	8.4457	7.7094	7.5053	1.7606		1.7623
H21	4.0729	5.0302	2.7761	6.3600	2.1690	7.5139	1.0904	5.2430	4.9364	2.5738	3.1218	6.6615	6.4252	2.5190	3.0720	8.4457	7.5053	7.7094	1.7606	1.7623

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	108.952	O1	C2	H8	109.834
O1	C2	H9	109.834	O1	C3	C5	108.952
O1	C3	H10	109.834	O1	C3	H11	109.834
C2	O1	C3	111.807	C2	C4	C6	111.694
C2	C4	H12	108.461	C2	C4	H13	108.461
C3	C5	C7	111.694	C3	C5	H14	108.461
C3	C5	H15	108.461	C4	C2	H8	110.410
C4	C2	H9	110.410	C4	C6	H16	111.115
C4	C6	H17	111.095	C4	C6	H18	111.095
C5	C3	H10	110.410	C5	C3	H11	110.410
C5	C7	H19	111.115	C5	C7	H20	111.095
C5	C7	H21	111.095	C6	C4	H12	110.503
C6	C4	H13	110.503	C7	C5	H14	110.503
C7	C5	H15	110.503	H8	C2	H9	107.388
H10	C3	H11	107.388	H12	C4	H13	107.071
H14	C5	H15	107.071	H16	C6	H17	107.781
H16	C6	H18	107.781	H17	C6	H18	107.815
H19	C7	H20	107.781	H19	C7	H21	107.781
H20	C7	H21	107.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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