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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-323.391947
Energy at 298.15K
HF Energy	-323.391947
Nuclear repulsion energy	231.959537

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3025	25.30
2	A'	2975	2955	40.58
3	A'	2967	2947	13.32
4	A'	2948	2928	23.31
5	A'	1702	1691	280.35
6	A'	1464	1454	12.53
7	A'	1451	1441	0.95
8	A'	1440	1431	3.07
9	A'	1366	1357	8.01
10	A'	1352	1343	11.81
11	A'	1284	1275	9.57
12	A'	1122	1115	3.17
13	A'	1037	1030	8.82
14	A'	1012	1005	13.86
15	A'	901	895	53.49
16	A'	771	765	327.99
17	A'	591	587	119.96
18	A'	357	355	1.43
19	A'	333	331	8.60
20	A'	148	147	0.36
21	A"	3036	3015	53.43
22	A"	3011	2990	8.98
23	A"	2985	2965	8.52
24	A"	1451	1441	7.68
25	A"	1276	1267	0.01
26	A"	1221	1212	0.20
27	A"	1138	1130	0.42
28	A"	866	860	0.95
29	A"	736	731	3.04
30	A"	229	228	0.03
31	A"	211	210	0.80
32	A"	96	95	1.03
33	A"	71i	70i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 22225.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 22072.6 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 PBEPBE/cc-pVTZ

A	B	C
0.70947	0.04431	0.04272

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.856	2.285	0.000
C2	-1.504	0.797	0.000
C3	0.000	0.575	0.000
O4	0.240	-0.851	0.000
N5	1.684	-1.104	0.000
O6	1.905	-2.260	0.000
H7	-2.944	2.431	0.000
H8	-1.453	2.794	0.888
H9	-1.453	2.794	-0.888
H10	-1.937	0.302	-0.883
H11	-1.937	0.302	0.883
H12	0.464	1.024	0.893
H13	0.464	1.024	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5295	2.5240	3.7725	4.9016	5.8997	1.0978	1.0998	1.0998	2.1720	2.1720	2.7884	2.7884
C2	1.5295		1.5198	2.3994	3.7118	4.5786	2.1781	2.1858	2.1858	1.1005	1.1005	2.1729	2.1729
C3	2.5240	1.5198		1.4462	2.3785	3.4156	3.4802	2.7966	2.7966	2.1456	2.1456	1.1019	1.1019
O4	3.7725	2.3994	1.4462		1.4661	2.1809	4.5728	4.1156	4.1156	2.6168	2.6168	2.0884	2.0884
N5	4.9016	3.7118	2.3785	1.4661		1.1764	5.8241	5.0817	5.0817	3.9835	3.9835	2.6102	2.6102
O6	5.8997	4.5786	3.4156	2.1809	1.1764		6.7466	6.1320	6.1320	4.7013	4.7013	3.6950	3.6950
H7	1.0978	2.1781	3.4802	4.5728	5.8241	6.7466		1.7736	1.7736	2.5147	2.5147	3.7944	3.7944
H8	1.0998	2.1858	2.7966	4.1156	5.0817	6.1320	1.7736		1.7754	3.0944	2.5381	2.6094	3.1591
H9	1.0998	2.1858	2.7966	4.1156	5.0817	6.1320	1.7736	1.7754		2.5381	3.0944	3.1591	2.6094
H10	2.1720	1.1005	2.1456	2.6168	3.9835	4.7013	2.5147	3.0944	2.5381		1.7650	3.0720	2.5070
H11	2.1720	1.1005	2.1456	2.6168	3.9835	4.7013	2.5147	2.5381	3.0944	1.7650		2.5070	3.0720
H12	2.7884	2.1729	1.1019	2.0884	2.6102	3.6950	3.7944	2.6094	3.1591	3.0720	2.5070		1.7861
H13	2.7884	2.1729	1.1019	2.0884	2.6102	3.6950	3.7944	3.1591	2.6094	2.5070	3.0720	1.7861

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	111.734	C1	C2	H10	110.285
C1	C2	H11	110.285	C2	C1	H7	110.936
C2	C1	H8	111.422	C2	C1	H9	111.422
C2	C3	O4	107.963	C2	C3	H12	110.947
C2	C3	H13	110.947	C3	C2	H10	108.882
C3	C2	H11	108.882	C3	O4	N5	109.516
O4	C3	H12	109.343	O4	C3	H13	109.343
O4	N5	O6	110.768	H7	C1	H8	107.619
H7	C1	H9	107.619	H8	C1	H9	107.636
H10	C2	H11	106.623	H12	C3	H13	108.276

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.300
2	C	-0.165
3	C	0.026
4	O	-0.176
5	N	0.079
6	O	-0.080
7	H	0.104
8	H	0.094
9	H	0.094
10	H	0.095
11	H	0.095
12	H	0.067
13	H	0.067

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

	x	y	z	Total
	-1.132	2.130	0.000	2.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.566	0.938	0.000
y	0.938	-39.329	0.000
z	0.000	0.000	-35.139

Traceless
	x	y	z
x	-0.332	0.938	0.000
y	0.938	-2.976	0.000
z	0.000	0.000	3.309

Polar
3z²-r²	6.618
x²-y²	1.763
xy	0.938
xz	0.000
yz	0.000

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

	x	y	z
x	9.472	-2.596	0.000
y	-2.596	9.872	0.000
z	0.000	0.000	6.378

<r²> (average value of r²) Å²

<r²>	248.582
(<r²>)^1/2	15.766

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-323.394170
Energy at 298.15K	-323.402969
HF Energy	-323.394170
Nuclear repulsion energy	238.785338

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3026	23.84
2	A	3038	3017	33.71
3	A	3005	2984	25.57
4	A	2995	2974	15.35
5	A	2970	2950	23.08
6	A	2962	2942	19.08
7	A	2949	2929	25.66
8	A	1711	1700	299.12
9	A	1454	1444	7.08
10	A	1448	1438	8.24
11	A	1429	1419	3.34
12	A	1425	1415	3.26
13	A	1364	1354	6.28
14	A	1337	1328	10.63
15	A	1329	1319	1.98
16	A	1259	1250	1.74
17	A	1240	1232	6.84
18	A	1140	1132	4.44
19	A	1079	1072	2.84
20	A	1047	1040	14.91
21	A	967	961	9.02
22	A	897	891	36.19
23	A	854	848	3.25
24	A	782	776	156.91
25	A	731	726	128.61
26	A	542	538	74.65
27	A	420	417	31.87
28	A	359	356	1.29
29	A	275	273	1.89
30	A	231	229	0.84
31	A	182	181	0.39
32	A	104	103	0.78
33	A	59	58	0.08

Unscaled Zero Point Vibrational Energy (zpe) 22314.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 22160.8 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 PBEPBE/cc-pVTZ

A	B	C
0.25256	0.06576	0.05677

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.220	-0.921	0.181
C2	-1.776	0.459	-0.312
C3	-0.419	0.890	0.225
O4	0.578	-0.027	-0.297
N5	1.818	0.202	0.316
O6	2.617	-0.552	-0.141
H7	-3.209	-1.181	-0.218
H8	-2.284	-0.945	1.278
H9	-1.512	-1.698	-0.133
H10	-1.744	0.481	-1.412
H11	-2.505	1.224	-0.004
H12	-0.160	1.908	-0.103
H13	-0.391	0.854	1.324

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5314	2.5548	2.9761	4.1940	4.8623	1.0978	1.0995	1.0971	2.1744	2.1718	3.5106	2.7932
C2	1.5314		1.5215	2.4032	3.6575	4.5112	2.1802	2.1820	2.1802	1.1003	1.1010	2.1798	2.1797
C3	2.5548	1.5215		1.4515	2.3423	3.3812	3.5032	2.8215	2.8323	2.1452	2.1247	1.0996	1.1004
O4	2.9761	2.4032	1.4515		1.4026	2.1119	3.9597	3.3940	2.6809	2.6251	3.3397	2.0801	2.0837
N5	4.1940	3.6575	2.3423	1.4026		1.1901	5.2416	4.3677	3.8608	3.9690	4.4536	2.6456	2.5139
O6	4.8623	4.5112	3.3812	2.1119	1.1901		5.8608	5.1183	4.2856	4.6588	5.4231	3.7108	3.6290
H7	1.0978	2.1802	3.5032	3.9597	5.2416	5.8608		1.7751	1.7758	2.5162	2.5155	4.3415	3.8029
H8	1.0995	2.1820	2.8215	3.3940	4.3677	5.1183	1.7751		1.7764	3.0924	2.5296	3.8156	2.6124
H9	1.0971	2.1802	2.8323	2.6809	3.8608	4.2856	1.7758	1.7764		2.5365	3.0887	3.8509	3.1450
H10	2.1744	1.1003	2.1452	2.6251	3.9690	4.6588	2.5162	3.0924	2.5365		1.7648	2.5018	3.0750
H11	2.1718	1.1010	2.1247	3.3397	4.4536	5.4231	2.5155	2.5296	3.0887	1.7648		2.4438	2.5237
H12	3.5106	2.1798	1.0996	2.0801	2.6456	3.7108	4.3415	3.8156	3.8509	2.5018	2.4438		1.7887
H13	2.7932	2.1797	1.1004	2.0837	2.5139	3.6290	3.8029	2.6124	3.1450	3.0750	2.5237	1.7887

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	113.618	C1	C2	H10	110.358
C1	C2	H11	110.106	C2	C1	H7	110.967
C2	C1	H8	111.005	C2	C1	H9	111.009
C2	C3	O4	107.842	C2	C3	H12	111.520
C2	C3	H13	111.457	C3	C2	H10	108.748
C3	C2	H11	107.134	C3	O4	N5	110.289
O4	C3	H12	108.454	O4	C3	H13	108.696
O4	N5	O6	108.805	H7	C1	H8	107.773
H7	C1	H9	108.009	H8	C1	H9	107.937
H10	C2	H11	106.589	H12	C3	H13	108.785

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.293
2	C	-0.145
3	C	0.001
4	O	-0.176
5	N	0.078
6	O	-0.079
7	H	0.101
8	H	0.092
9	H	0.098
10	H	0.092
11	H	0.084
12	H	0.090
13	H	0.057

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

	x	y	z	Total
	1.993	-0.652	0.665	2.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.021	0.148	-0.603
y	0.148	-35.355	-0.798
z	-0.603	-0.798	-37.257

Traceless
	x	y	z
x	-1.715	0.148	-0.603
y	0.148	2.284	-0.798
z	-0.603	-0.798	-0.569

Polar
3z²-r²	-1.137
x²-y²	-2.666
xy	0.148
xz	-0.603
yz	-0.798

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

	x	y	z
x	10.712	-1.182	-0.062
y	-1.182	7.887	-0.004
z	-0.062	-0.004	6.823

<r²> (average value of r²) Å²

<r²>	199.228
(<r²>)^1/2	14.115

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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