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/cc-pVTZ

	hartrees
Energy at 0K	-323.773651
Energy at 298.15K
HF Energy	-323.773651
Nuclear repulsion energy	233.521369

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3001	32.70
2	A'	3036	2940	44.01
3	A'	3025	2929	32.35
4	A'	3022	2927	3.12
5	A'	1734	1679	256.59
6	A'	1526	1478	10.98
7	A'	1514	1466	1.17
8	A'	1502	1455	2.17
9	A'	1423	1378	4.91
10	A'	1404	1360	16.04
11	A'	1331	1288	13.48
12	A'	1154	1118	4.76
13	A'	1054	1021	18.90
14	A'	1032	999	8.27
15	A'	920	891	65.82
16	A'	803	777	424.11
17	A'	632	612	91.31
18	A'	368	356	1.05
19	A'	340	329	3.26
20	A'	147	142	0.38
21	A"	3095	2997	78.11
22	A"	3075	2978	1.96
23	A"	3056	2959	2.50
24	A"	1513	1465	6.35
25	A"	1320	1279	0.03
26	A"	1265	1225	0.25
27	A"	1181	1143	0.81
28	A"	887	858	0.84
29	A"	751	727	2.10
30	A"	231	224	0.01
31	A"	211	204	0.78
32	A"	94	91	1.29
33	A"	64i	61i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 22840.1 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 22116.1 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/cc-pVTZ

A	B	C
0.71859	0.04490	0.04328

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.943	2.194	0.000
C2	-1.513	0.726	0.000
C3	0.000	0.588	0.000
O4	0.313	-0.821	0.000
N5	1.674	-1.038	0.000
O6	1.953	-2.183	0.000
H7	-3.031	2.276	0.000
H8	-1.569	2.718	0.883
H9	-1.569	2.718	-0.883
H10	-1.914	0.215	-0.878
H11	-1.914	0.215	0.878
H12	0.439	1.051	0.887
H13	0.439	1.051	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5295	2.5210	3.7657	4.8508	5.8597	1.0910	1.0928	1.0928	2.1654	2.1654	2.7869	2.7869
C2	1.5295		1.5189	2.3933	3.6426	4.5249	2.1695	2.1791	2.1791	1.0928	1.0928	2.1682	2.1682
C3	2.5210	1.5189		1.4430	2.3337	3.3898	3.4694	2.7890	2.7890	2.1389	2.1389	1.0930	1.0930
O4	3.7657	2.3933	1.4430		1.3781	2.1317	4.5579	4.1041	4.1041	2.6089	2.6089	2.0755	2.0755
N5	4.8508	3.6426	2.3337	1.3781		1.1783	5.7551	5.0402	5.0402	3.9010	3.9010	2.5842	2.5842
O6	5.8597	4.5249	3.3898	2.1317	1.1783		6.6875	6.0992	6.0992	4.6344	4.6344	3.6796	3.6796
H7	1.0910	2.1695	3.4694	4.5579	5.7551	6.6875		1.7641	1.7641	2.5033	2.5033	3.7851	3.7851
H8	1.0928	2.1791	2.7890	4.1041	5.0402	6.0992	1.7641		1.7666	3.0799	2.5264	2.6094	3.1533
H9	1.0928	2.1791	2.7890	4.1041	5.0402	6.0992	1.7641	1.7666		2.5264	3.0799	3.1533	2.6094
H10	2.1654	1.0928	2.1389	2.6089	3.9010	4.6344	2.5033	3.0799	2.5264		1.7564	3.0584	2.4975
H11	2.1654	1.0928	2.1389	2.6089	3.9010	4.6344	2.5033	2.5264	3.0799	1.7564		2.4975	3.0584
H12	2.7869	2.1682	1.0930	2.0755	2.5842	3.6796	3.7851	2.6094	3.1533	3.0584	2.4975		1.7743
H13	2.7869	2.1682	1.0930	2.0755	2.5842	3.6796	3.7851	3.1533	2.6094	2.4975	3.0584	1.7743

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	111.581	C1	C2	H10	110.224
C1	C2	H11	110.224	C2	C1	H7	110.658
C2	C1	H8	111.313	C2	C1	H9	111.313
C2	C3	O4	107.779	C2	C3	H12	111.177
C2	C3	H13	111.177	C3	C2	H10	108.865
C3	C2	H11	108.865	C3	O4	N5	111.612
O4	C3	H12	109.072	O4	C3	H13	109.072
O4	N5	O6	112.766	H7	C1	H8	107.768
H7	C1	H9	107.768	H8	C1	H9	107.861
H10	C2	H11	106.954	H12	C3	H13	108.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.116
3	C	0.072
4	O	-0.202
5	N	0.112
6	O	-0.119
7	H	0.083
8	H	0.072
9	H	0.072
10	H	0.075
11	H	0.075
12	H	0.055
13	H	0.055

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.285	2.320	0.000	2.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.085	-2.407	0.000
y	-2.407	9.394	0.000
z	0.000	0.000	6.173

<r²> (average value of r²) Å²

<r²>	245.623
(<r²>)^1/2	15.672

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-323.775201
Energy at 298.15K	-323.784116
HF Energy	-323.775201
Nuclear repulsion energy	240.165176

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3004	32.33
2	A	3093	2995	45.18
3	A	3078	2980	25.62
4	A	3057	2960	15.28
5	A	3027	2932	10.70
6	A	3027	2931	50.81
7	A	3021	2925	11.43
8	A	1740	1685	272.68
9	A	1517	1469	5.58
10	A	1511	1463	6.69
11	A	1496	1449	2.54
12	A	1487	1440	2.03
13	A	1421	1376	4.47
14	A	1390	1346	13.45
15	A	1380	1336	2.63
16	A	1303	1262	1.16
17	A	1282	1241	9.25
18	A	1184	1146	7.70
19	A	1113	1078	4.64
20	A	1068	1034	18.17
21	A	992	961	9.16
22	A	923	893	45.56
23	A	869	841	5.33
24	A	805	779	247.53
25	A	759	735	131.66
26	A	580	562	68.96
27	A	436	422	15.12
28	A	364	352	2.21
29	A	273	264	1.23
30	A	235	228	0.70
31	A	182	176	0.48
32	A	108	104	0.91
33	A	55	53	0.04

Unscaled Zero Point Vibrational Energy (zpe) 22937.7 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 22210.5 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/cc-pVTZ

A	B	C
0.25984	0.06578	0.05710

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.236	-0.927	0.163
C2	-1.800	0.465	-0.296
C3	-0.441	0.880	0.244
O4	0.554	-0.025	-0.297
N5	1.810	0.160	0.260
O6	2.714	-0.504	-0.108
H7	-3.222	-1.172	-0.236
H8	-2.294	-0.980	1.253
H9	-1.534	-1.689	-0.176
H10	-1.772	0.511	-1.388
H11	-2.527	1.213	0.033
H12	-0.192	1.898	-0.061
H13	-0.413	0.821	1.334

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5291	2.5483	2.9684	4.1909	4.9753	1.0911	1.0928	1.0904	2.1651	2.1633	3.4942	2.7840
C2	1.5291		1.5199	2.4044	3.6651	4.6200	2.1691	2.1748	2.1737	1.0928	1.0938	2.1665	2.1694
C3	2.5483	1.5199		1.4495	2.3631	3.4625	3.4890	2.8121	2.8232	2.1373	2.1229	1.0919	1.0922
O4	2.9684	2.4044	1.4495		1.3864	2.2199	3.9467	3.3798	2.6730	2.6243	3.3367	2.0763	2.0766
N5	4.1909	3.6651	2.3631	1.3864		1.1804	5.2288	4.3731	3.8462	3.9583	4.4685	2.6708	2.5559
O6	4.9753	4.6200	3.4625	2.2199	1.1804		5.9741	5.2107	4.4104	4.7734	5.5163	3.7704	3.6897
H7	1.0911	2.1691	3.4890	3.9467	5.2288	5.9741		1.7651	1.7661	2.5023	2.4987	4.3168	3.7849
H8	1.0928	2.1748	2.8121	3.3798	4.3731	5.2107	1.7651		1.7669	3.0768	2.5197	3.7980	2.6048
H9	1.0904	2.1737	2.8232	2.6730	3.8462	4.4104	1.7661	1.7669		2.5231	3.0743	3.8318	3.1366
H10	2.1651	1.0928	2.1373	2.6243	3.9583	4.7734	2.5023	3.0768	2.5231		1.7553	2.4854	3.0575
H11	2.1633	1.0938	2.1229	3.3367	4.4685	5.5163	2.4987	2.5197	3.0743	1.7553		2.4350	2.5124
H12	3.4942	2.1665	1.0919	2.0763	2.6708	3.7704	4.3168	3.7980	3.8318	2.4854	2.4350		1.7766
H13	2.7840	2.1694	1.0922	2.0766	2.5559	3.6897	3.7849	2.6048	3.1366	3.0575	2.5124	1.7766

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	113.391	C1	C2	H10	110.221
C1	C2	H11	110.019	C2	C1	H7	110.644
C2	C1	H8	110.994	C2	C1	H9	111.051
C2	C3	O4	108.116	C2	C3	H12	111.032
C2	C3	H13	111.252	C3	C2	H10	108.678
C3	C2	H11	107.501	C3	O4	N5	112.862
O4	C3	H12	108.759	O4	C3	H13	108.761
O4	N5	O6	119.516	H7	C1	H8	107.851
H7	C1	H9	108.112	H8	C1	H9	108.064
H10	C2	H11	106.783	H12	C3	H13	108.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.099
3	C	0.050
4	O	-0.201
5	N	0.112
6	O	-0.120
7	H	0.079
8	H	0.069
9	H	0.080
10	H	0.072
11	H	0.064
12	H	0.076
13	H	0.046

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.210	-0.790	0.717	2.454
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.181	-1.078	-0.050
y	-1.078	7.567	-0.016
z	-0.050	-0.016	6.590

<r²> (average value of r²) Å²

<r²>	198.110
(<r²>)^1/2	14.075

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

using model chemistry: TPSSh/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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