CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-311.371833
Energy at 298.15K	-311.387432
HF Energy	-310.234299
Nuclear repulsion energy	313.687416

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3017	41.52
2	A₁	3080	2947	39.67
3	A₁	3062	2930	23.36
4	A₁	2998	2868	84.12
5	A₁	1543	1476	0.59
6	A₁	1512	1447	5.78
7	A₁	1496	1431	0.05
8	A₁	1478	1414	0.38
9	A₁	1426	1364	0.47
10	A₁	1346	1288	2.60
11	A₁	1196	1144	4.31
12	A₁	1101	1053	9.52
13	A₁	1045	1000	13.40
14	A₁	935	894	6.20
15	A₁	444	425	0.73
16	A₁	323	309	0.22
17	A₁	105	100	0.10
18	A₂	3147	3011	0.00
19	A₂	3124	2989	0.00
20	A₂	3030	2899	0.00
21	A₂	1501	1436	0.00
22	A₂	1320	1263	0.00
23	A₂	1273	1218	0.00
24	A₂	1190	1138	0.00
25	A₂	898	859	0.00
26	A₂	770	736	0.00
27	A₂	242	232	0.00
28	A₂	135	129	0.00
29	A₂	68	65	0.00
30	B₁	3147	3011	117.52
31	B₁	3124	2989	6.48
32	B₁	3029	2898	108.81
33	B₁	1501	1436	11.47
34	B₁	1322	1265	1.16
35	B₁	1282	1227	3.66
36	B₁	1213	1160	5.53
37	B₁	912	872	3.50
38	B₁	773	739	1.63
39	B₁	247	236	0.30
40	B₁	165	158	5.09
41	B₁	56	54	0.18
42	B₂	3153	3017	20.19
43	B₂	3080	2947	0.52
44	B₂	3062	2930	39.78
45	B₂	2987	2858	9.67
46	B₂	1522	1456	10.36
47	B₂	1510	1445	1.77
48	B₂	1495	1430	1.11
49	B₂	1435	1373	29.47
50	B₂	1422	1360	22.89
51	B₂	1330	1272	27.50
52	B₂	1213	1160	209.82
53	B₂	1141	1092	0.87
54	B₂	1082	1035	0.90
55	B₂	912	873	0.48
56	B₂	519	497	5.07
57	B₂	252	241	0.72

Unscaled Zero Point Vibrational Energy (zpe) 42912.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 41054.6 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 CCD/cc-pVDZ

A	B	C
0.44640	0.02649	0.02574

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.395
C2	0.000	1.173	-0.392
C3	0.000	-1.173	-0.392
C4	0.000	2.383	0.536
C5	0.000	-2.383	0.536
C6	0.000	3.708	-0.235
C7	0.000	-3.708	-0.235
H8	0.895	1.198	-1.054
H9	-0.895	1.198	-1.054
H10	-0.895	-1.198	-1.054
H11	0.895	-1.198	-1.054
H12	0.888	2.317	1.193
H13	-0.888	2.317	1.193
H14	-0.888	-2.317	1.193
H15	0.888	-2.317	1.193
H16	0.000	4.570	0.454
H17	-0.893	3.794	-0.882
H18	0.893	3.794	-0.882
H19	0.000	-4.570	0.454
H20	0.893	-3.794	-0.882
H21	-0.893	-3.794	-0.882

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		1.4129	1.4129	2.3868	2.3868	3.7610	3.7610	2.0822	2.0822	2.0822	2.0822	2.6066	2.6066	2.6066	2.6066	4.5705	4.1015	4.1015	4.5705	4.1015	4.1015
C2	1.4129		2.3465	1.5249	3.6751	2.5395	4.8836	1.1133	1.1133	2.6193	2.6193	2.1469	2.1469	3.9350	3.9350	3.5008	2.8117	2.8117	5.8054	5.0706	5.0706
C3	1.4129	2.3465		3.6751	1.5249	4.8836	2.5395	2.6193	2.6193	1.1133	1.1133	3.9350	3.9350	2.1469	2.1469	5.8054	5.0706	5.0706	3.5008	2.8117	2.8117
C4	2.3868	1.5249	3.6751		4.7652	1.5334	6.1391	2.1759	2.1759	4.0188	4.0188	1.1058	1.1058	4.8279	4.8279	2.1891	2.1910	2.1910	6.9533	6.3999	6.3999
C5	2.3868	3.6751	1.5249	4.7652		6.1391	1.5334	4.0188	4.0188	2.1759	2.1759	4.8279	4.8279	1.1058	1.1058	6.9533	6.3999	6.3999	2.1891	2.1910	2.1910
C6	3.7610	2.5395	4.8836	1.5334	6.1391		7.4157	2.7878	2.7878	5.0534	5.0534	2.1817	2.1817	6.2553	6.2553	1.1038	1.1059	1.1059	8.3066	7.5825	7.5825
C7	3.7610	4.8836	2.5395	6.1391	1.5334	7.4157		5.0534	5.0534	2.7878	2.7878	6.2553	6.2553	2.1817	2.1817	8.3066	7.5825	7.5825	1.1038	1.1059	1.1059
H8	2.0822	1.1133	2.6193	2.1759	4.0188	2.7878	5.0534		1.7898	2.9904	2.3957	2.5104	3.0788	4.5368	4.1720	3.8011	3.1570	2.6019	6.0287	4.9948	5.3052
H9	2.0822	1.1133	2.6193	2.1759	4.0188	2.7878	5.0534	1.7898		2.3957	2.9904	3.0788	2.5104	4.1720	4.5368	3.8011	2.6019	3.1570	6.0287	5.3052	4.9948
H10	2.0822	2.6193	1.1133	4.0188	2.1759	5.0534	2.7878	2.9904	2.3957		1.7898	4.5368	4.1720	2.5104	3.0788	6.0287	4.9948	5.3052	3.8011	3.1570	2.6019
H11	2.0822	2.6193	1.1133	4.0188	2.1759	5.0534	2.7878	2.3957	2.9904	1.7898		4.1720	4.5368	3.0788	2.5104	6.0287	5.3052	4.9948	3.8011	2.6019	3.1570
H12	2.6066	2.1469	3.9350	1.1058	4.8279	2.1817	6.2553	2.5104	3.0788	4.5368	4.1720		1.7751	4.9630	4.6347	2.5315	3.1071	2.5463	6.9837	6.4539	6.6950
H13	2.6066	2.1469	3.9350	1.1058	4.8279	2.1817	6.2553	3.0788	2.5104	4.1720	4.5368	1.7751		4.6347	4.9630	2.5315	2.5463	3.1071	6.9837	6.6950	6.4539
H14	2.6066	3.9350	2.1469	4.8279	1.1058	6.2553	2.1817	4.5368	4.1720	2.5104	3.0788	4.9630	4.6347		1.7751	6.9837	6.4539	6.6950	2.5315	3.1071	2.5463
H15	2.6066	3.9350	2.1469	4.8279	1.1058	6.2553	2.1817	4.1720	4.5368	3.0788	2.5104	4.6347	4.9630	1.7751		6.9837	6.6950	6.4539	2.5315	2.5463	3.1071
H16	4.5705	3.5008	5.8054	2.1891	6.9533	1.1038	8.3066	3.8011	3.8011	6.0287	6.0287	2.5315	2.5315	6.9837	6.9837		1.7844	1.7844	9.1403	8.5171	8.5171
H17	4.1015	2.8117	5.0706	2.1910	6.3999	1.1059	7.5825	3.1570	2.6019	4.9948	5.3052	3.1071	2.5463	6.4539	6.6950	1.7844		1.7860	8.5171	7.7954	7.5881
H18	4.1015	2.8117	5.0706	2.1910	6.3999	1.1059	7.5825	2.6019	3.1570	5.3052	4.9948	2.5463	3.1071	6.6950	6.4539	1.7844	1.7860		8.5171	7.5881	7.7954
H19	4.5705	5.8054	3.5008	6.9533	2.1891	8.3066	1.1038	6.0287	6.0287	3.8011	3.8011	6.9837	6.9837	2.5315	2.5315	9.1403	8.5171	8.5171		1.7844	1.7844
H20	4.1015	5.0706	2.8117	6.3999	2.1910	7.5825	1.1059	4.9948	5.3052	3.1570	2.6019	6.4539	6.6950	3.1071	2.5463	8.5171	7.7954	7.5881	1.7844		1.7860
H21	4.1015	5.0706	2.8117	6.3999	2.1910	7.5825	1.1059	5.3052	4.9948	2.6019	3.1570	6.6950	6.4539	2.5463	3.1071	8.5171	7.5881	7.7954	1.7844	1.7860

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	108.612	O1	C2	H8	110.464
O1	C2	H9	110.464	O1	C3	C5	108.612
O1	C3	H10	110.464	O1	C3	H11	110.464
C2	O1	C3	112.270	C2	C4	C6	112.271
C2	C4	H12	108.344	C2	C4	H13	108.344
C3	C5	C7	112.271	C3	C5	H14	108.344
C3	C5	H15	108.344	C4	C2	H8	110.155
C4	C2	H9	110.155	C4	C6	H16	111.165
C4	C6	H17	111.193	C4	C6	H18	111.193
C5	C3	H10	110.155	C5	C3	H11	110.155
C5	C7	H19	111.165	C5	C7	H20	111.193
C5	C7	H21	111.193	C6	C4	H12	110.463
C6	C4	H13	110.463	C7	C5	H14	110.463
C7	C5	H15	110.463	H8	C2	H9	106.991
H10	C3	H11	106.991	H12	C4	H13	106.766
H14	C5	H15	106.766	H16	C6	H17	107.705
H16	C6	H18	107.705	H17	C6	H18	107.706
H19	C7	H20	107.705	H19	C7	H21	107.705
H20	C7	H21	107.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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