CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-323.678675
Energy at 298.15K
HF Energy	-323.678675
Nuclear repulsion energy	233.465566

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3006	31.12
2	A'	3044	2937	38.26
3	A'	3033	2927	29.17
4	A'	3027	2921	11.47
5	A'	1739	1678	217.91
6	A'	1526	1473	8.81
7	A'	1515	1462	1.41
8	A'	1502	1450	1.93
9	A'	1421	1371	3.46
10	A'	1404	1355	17.40
11	A'	1326	1279	18.07
12	A'	1155	1115	4.70
13	A'	1061	1024	19.68
14	A'	1037	1001	5.64
15	A'	922	890	82.26
16	A'	826	797	394.50
17	A'	645	623	56.36
18	A'	372	359	0.23
19	A'	342	330	1.76
20	A'	147	142	0.35
21	A"	3108	2999	72.37
22	A"	3087	2978	5.98
23	A"	3067	2959	4.57
24	A"	1515	1462	5.38
25	A"	1317	1271	0.01
26	A"	1262	1218	0.19
27	A"	1182	1140	0.72
28	A"	883	852	0.95
29	A"	749	723	1.92
30	A"	233	225	0.01
31	A"	213	205	0.76
32	A"	94	91	1.16
33	A"	72i	69i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 22896.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22095.1 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 TPSSh/6-31G(2df,p)

A	B	C
0.71624	0.04496	0.04333

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.963	2.179	0.000
C2	-1.517	0.712	0.000
C3	0.000	0.586	0.000
O4	0.320	-0.819	0.000
N5	1.684	-1.020	0.000
O6	1.967	-2.167	0.000
H7	-3.054	2.251	0.000
H8	-1.594	2.708	0.885
H9	-1.594	2.708	-0.885
H10	-1.915	0.195	-0.880
H11	-1.915	0.195	0.880
H12	0.437	1.055	0.888
H13	0.437	1.055	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5330	2.5281	3.7684	4.8510	5.8598	1.0935	1.0953	1.0953	2.1711	2.1711	2.7958	2.7958
C2	1.5330		1.5225	2.3917	3.6395	4.5202	2.1746	2.1842	2.1842	1.0954	1.0954	2.1744	2.1744
C3	2.5281	1.5225		1.4413	2.3269	3.3840	3.4784	2.7970	2.7970	2.1431	2.1431	1.0957	1.0957
O4	3.7684	2.3917	1.4413		1.3784	2.1285	4.5616	4.1088	4.1088	2.6067	2.6067	2.0774	2.0774
N5	4.8510	3.6395	2.3269	1.3784		1.1818	5.7571	5.0416	5.0416	3.8982	3.8982	2.5783	2.5783
O6	5.8598	4.5202	3.3840	2.1285	1.1818		6.6882	6.1013	6.1013	4.6281	4.6281	3.6759	3.6759
H7	1.0935	2.1746	3.4784	4.5616	5.7571	6.6882		1.7683	1.7683	2.5100	2.5100	3.7963	3.7963
H8	1.0953	2.1842	2.7970	4.1088	5.0416	6.1013	1.7683		1.7704	3.0876	2.5333	2.6184	3.1626
H9	1.0953	2.1842	2.7970	4.1088	5.0416	6.1013	1.7683	1.7704		2.5333	3.0876	3.1626	2.6184
H10	2.1711	1.0954	2.1431	2.6067	3.8982	4.6281	2.5100	3.0876	2.5333		1.7597	3.0658	2.5045
H11	2.1711	1.0954	2.1431	2.6067	3.8982	4.6281	2.5100	2.5333	3.0876	1.7597		2.5045	3.0658
H12	2.7958	2.1744	1.0957	2.0774	2.5783	3.6759	3.7963	2.6184	3.1626	3.0658	2.5045		1.7770
H13	2.7958	2.1744	1.0957	2.0774	2.5783	3.6759	3.7963	3.1626	2.6184	2.5045	3.0658	1.7770

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.661	C1	C2	H10	110.276
C1	C2	H11	110.276	C2	C1	H7	110.669
C2	C1	H8	111.319	C2	C1	H9	111.319
C2	C3	O4	107.569	C2	C3	H12	111.255
C2	C3	H13	111.255	C3	C2	H10	108.804
C3	C2	H11	108.804	C3	O4	N5	111.201
O4	C3	H12	109.178	O4	C3	H13	109.178
O4	N5	O6	112.254	H7	C1	H8	107.773
H7	C1	H9	107.773	H8	C1	H9	107.828
H10	C2	H11	106.884	H12	C3	H13	108.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-323.680716
Energy at 298.15K	-323.689639
HF Energy	-323.680716
Nuclear repulsion energy	240.417851

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3011	31.65
2	A	3109	3000	42.32
3	A	3088	2980	26.20
4	A	3070	2963	14.75
5	A	3036	2930	16.99
6	A	3034	2928	44.83
7	A	3028	2922	13.54
8	A	1746	1685	238.34
9	A	1519	1466	4.43
10	A	1512	1459	5.47
11	A	1494	1442	1.52
12	A	1487	1435	1.54
13	A	1419	1370	5.16
14	A	1391	1343	13.03
15	A	1377	1329	4.68
16	A	1302	1256	1.01
17	A	1283	1238	8.98
18	A	1185	1143	6.95
19	A	1112	1073	5.26
20	A	1072	1035	18.64
21	A	995	960	6.64
22	A	922	890	55.02
23	A	871	841	4.56
24	A	817	788	293.47
25	A	765	738	60.90
26	A	592	571	48.61
27	A	440	424	9.17
28	A	368	355	2.57
29	A	274	265	0.80
30	A	237	228	0.82
31	A	183	176	0.34
32	A	105	102	0.77
33	A	58	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23004.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22199.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.25584	0.06682	0.05767

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.809	1.159	0.062
C2	1.784	-0.350	-0.195
C3	0.506	-1.025	0.294
O4	-0.630	-0.539	-0.445
N5	-1.531	0.133	0.430
O6	-2.459	0.546	-0.167
H7	2.742	1.600	-0.301
H8	1.725	1.380	1.132
H9	0.980	1.657	-0.449
H10	1.902	-0.552	-1.266
H11	2.626	-0.837	0.312
H12	0.542	-2.108	0.134
H13	0.324	-0.827	1.357

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5305	2.5534	3.0148	3.5128	4.3175	1.0941	1.0958	1.0941	2.1682	2.1711	3.5040	2.7970
C2	1.5305		1.5257	2.4340	3.4071	4.3362	2.1748	2.1810	2.1764	1.0963	1.0974	2.1771	2.1834
C3	2.5534	1.5257		1.4393	2.3464	3.3866	3.4989	2.8236	2.8228	2.1462	2.1284	1.0949	1.0966
O4	3.0148	2.4340	1.4393		1.4244	2.1449	3.9959	3.4233	2.7230	2.6620	3.3560	2.0416	2.0591
N5	3.5128	3.4071	2.3464	1.4244		1.1785	4.5762	3.5566	3.0658	3.8897	4.2697	3.0663	2.2845
O6	4.3175	4.3362	3.3866	2.1449	1.1785		5.3082	4.4599	3.6247	4.6296	5.2912	4.0172	3.4570
H7	1.0941	2.1748	3.4989	3.9959	4.5762	5.3082		1.7706	1.7693	2.5038	2.5155	4.3326	3.8055
H8	1.0958	2.1810	2.8236	3.4233	3.5566	4.4599	1.7706		1.7705	3.0849	2.5294	3.8154	2.6235
H9	1.0941	2.1764	2.8228	2.7230	3.0658	3.6247	1.7693	1.7705		2.5293	3.0837	3.8342	3.1402
H10	2.1682	1.0963	2.1462	2.6620	3.8897	4.6296	2.5038	3.0849	2.5293		1.7597	2.4957	3.0734
H11	2.1711	1.0974	2.1284	3.3560	4.2697	5.2912	2.5155	2.5294	3.0837	1.7597		2.4469	2.5277
H12	3.5040	2.1771	1.0949	2.0416	3.0663	4.0172	4.3326	3.8154	3.8342	2.4957	2.4469		1.7841
H13	2.7970	2.1834	1.0966	2.0591	2.2845	3.4570	3.8055	2.6235	3.1402	3.0734	2.5277	1.7841

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.327	C1	C2	H10	110.162
C1	C2	H11	110.325	C2	C1	H7	110.824
C2	C1	H8	111.211	C2	C1	H9	110.943
C2	C3	O4	110.316	C2	C3	H12	111.286
C2	C3	H13	111.690	C3	C2	H10	108.769
C3	C2	H11	107.334	C3	O4	N5	110.039
O4	C3	H12	106.547	O4	C3	H13	107.813
O4	N5	O6	110.632	H7	C1	H8	107.914
H7	C1	H9	107.913	H8	C1	H9	107.897
H10	C2	H11	106.668	H12	C3	H13	108.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C3H7ONO (Propyl nitrite)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)