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/6-31+G**

	hartrees
Energy at 0K	-323.673028
Energy at 298.15K
HF Energy	-323.673028
Nuclear repulsion energy	232.873093

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3007	33.75
2	A'	3057	2942	52.32
3	A'	3050	2935	9.39
4	A'	3041	2927	23.48
5	A'	1727	1662	255.05
6	A'	1532	1474	12.02
7	A'	1522	1465	1.33
8	A'	1512	1455	2.27
9	A'	1430	1376	3.99
10	A'	1409	1356	18.77
11	A'	1330	1280	14.37
12	A'	1155	1111	4.76
13	A'	1052	1013	12.46
14	A'	1030	992	13.48
15	A'	922	888	75.82
16	A'	817	787	460.62
17	A'	643	619	53.67
18	A'	373	359	0.16
19	A'	342	329	2.16
20	A'	149	143	0.50
21	A"	3121	3004	81.46
22	A"	3105	2989	0.29
23	A"	3086	2971	1.07
24	A"	1522	1465	7.87
25	A"	1321	1272	0.02
26	A"	1265	1218	0.18
27	A"	1179	1135	0.98
28	A"	889	856	1.03
29	A"	755	726	1.68
30	A"	235	226	0.01
31	A"	210	202	1.12
32	A"	94	90	1.70
33	A"	60i	58i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 22969.1 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 22107.8 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 TPSSh/6-31+G**

A	B	C
0.71621	0.04468	0.04308

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.964	2.191	0.000
C2	-1.518	0.723	0.000
C3	0.000	0.597	0.000
O4	0.322	-0.815	0.000
N5	1.683	-1.038	0.000
O6	1.967	-2.191	0.000
H7	-3.055	2.262	0.000
H8	-1.595	2.721	0.886
H9	-1.595	2.721	-0.886
H10	-1.917	0.207	-0.881
H11	-1.917	0.207	0.881
H12	0.437	1.063	0.890
H13	0.437	1.063	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5340	2.5295	3.7760	4.8715	5.8872	1.0936	1.0955	1.0955	2.1712	2.1712	2.7983	2.7983
C2	1.5340		1.5237	2.3982	3.6545	4.5437	2.1746	2.1861	2.1861	1.0956	1.0956	2.1753	2.1753
C3	2.5295	1.5237		1.4476	2.3468	3.4123	3.4794	2.7997	2.7997	2.1451	2.1451	1.0954	1.0954
O4	3.7760	2.3982	1.4476		1.3801	2.1456	4.5682	4.1176	4.1176	2.6135	2.6135	2.0806	2.0806
N5	4.8715	3.6545	2.3468	1.3801		1.1875	5.7746	5.0657	5.0657	3.9102	3.9102	2.5996	2.5996
O6	5.8872	4.5437	3.4123	2.1456	1.1875		6.7125	6.1319	6.1319	4.6492	4.6492	3.7040	3.7040
H7	1.0936	2.1746	3.4794	4.5682	5.7746	6.7125		1.7679	1.7679	2.5087	2.5087	3.7983	3.7983
H8	1.0955	2.1861	2.7997	4.1176	5.0657	6.1319	1.7679		1.7713	3.0886	2.5338	2.6229	3.1673
H9	1.0955	2.1861	2.7997	4.1176	5.0657	6.1319	1.7679	1.7713		2.5338	3.0886	3.1673	2.6229
H10	2.1712	1.0956	2.1451	2.6135	3.9102	4.6492	2.5087	3.0886	2.5338		1.7611	3.0672	2.5048
H11	2.1712	1.0956	2.1451	2.6135	3.9102	4.6492	2.5087	2.5338	3.0886	1.7611		2.5048	3.0672
H12	2.7983	2.1753	1.0954	2.0806	2.5996	3.7040	3.7983	2.6229	3.1673	3.0672	2.5048		1.7796
H13	2.7983	2.1753	1.0954	2.0806	2.5996	3.7040	3.7983	3.1673	2.6229	2.5048	3.0672	1.7796

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	111.632	C1	C2	H10	110.196
C1	C2	H11	110.196	C2	C1	H7	110.587
C2	C1	H8	111.381	C2	C1	H9	111.381
C2	C3	O4	107.601	C2	C3	H12	111.258
C2	C3	H13	111.258	C3	C2	H10	108.862
C3	C2	H11	108.862	C3	O4	N5	112.161
O4	C3	H12	109.014	O4	C3	H13	109.014
O4	N5	O6	113.151	H7	C1	H8	107.722
H7	C1	H9	107.722	H8	C1	H9	107.883
H10	C2	H11	106.964	H12	C3	H13	108.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	-0.129
3	C	-0.265
4	O	-0.069
5	N	-0.156
6	O	0.013
7	H	0.166
8	H	0.157
9	H	0.157
10	H	0.170
11	H	0.170
12	H	0.162
13	H	0.162

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

	x	y	z	Total
	-1.531	2.700	0.000	3.104
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	9.170	-2.263	0.000
y	-2.263	9.421	0.000
z	0.000	0.000	6.227

<r²> (average value of r²) Å²

<r²>	247.110
(<r²>)^1/2	15.720

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-323.674376
Energy at 298.15K	-323.683284
HF Energy	-323.674376
Nuclear repulsion energy	239.774977

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3011	34.01
2	A	3118	3001	47.22
3	A	3113	2996	20.83
4	A	3083	2967	15.65
5	A	3053	2938	32.55
6	A	3045	2931	25.27
7	A	3040	2926	23.81
8	A	1731	1666	273.09
9	A	1526	1469	7.15
10	A	1519	1462	7.81
11	A	1502	1446	2.23
12	A	1495	1439	2.82
13	A	1429	1375	5.20
14	A	1396	1344	12.63
15	A	1381	1329	4.92
16	A	1304	1256	1.88
17	A	1286	1237	10.23
18	A	1184	1140	8.08
19	A	1113	1071	3.94
20	A	1070	1029	17.43
21	A	991	954	10.63
22	A	925	890	53.31
23	A	870	837	3.22
24	A	812	781	312.55
25	A	768	739	95.68
26	A	592	569	44.80
27	A	441	424	10.20
28	A	367	353	2.60
29	A	275	265	1.21
30	A	235	226	0.76
31	A	182	175	0.42
32	A	106	102	1.02
33	A	54	52	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23065.5 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 22200.5 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/6-31+G**

A	B	C
0.25485	0.06632	0.05724

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.242	-0.932	0.164
C2	-1.805	0.463	-0.300
C3	-0.446	0.887	0.244
O4	0.555	-0.022	-0.292
N5	1.816	0.162	0.261
O6	2.725	-0.508	-0.111
H7	-3.228	-1.180	-0.239
H8	-2.303	-0.982	1.256
H9	-1.537	-1.697	-0.172
H10	-1.774	0.506	-1.394
H11	-2.536	1.212	0.025
H12	-0.197	1.906	-0.066
H13	-0.420	0.832	1.337

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5333	2.5570	2.9759	4.2032	4.9926	1.0937	1.0954	1.0931	2.1707	2.1688	3.5051	2.7941
C2	1.5333		1.5243	2.4093	3.6762	4.6374	2.1741	2.1810	2.1801	1.0955	1.0965	2.1731	2.1759
C3	2.5570	1.5243		1.4536	2.3745	3.4825	3.4991	2.8219	2.8349	2.1435	2.1273	1.0943	1.0946
O4	2.9759	2.4093	1.4536		1.3885	2.2318	3.9565	3.3886	2.6822	2.6304	3.3436	2.0812	2.0814
N5	4.2032	3.6762	2.3745	1.3885		1.1897	5.2428	4.3885	3.8573	3.9677	4.4831	2.6830	2.5702
O6	4.9926	4.6374	3.4825	2.2318	1.1897		5.9925	5.2321	4.4250	4.7877	5.5378	3.7910	3.7133
H7	1.0937	2.1741	3.4991	3.9565	5.2428	5.9925		1.7690	1.7699	2.5080	2.5040	4.3286	3.7966
H8	1.0954	2.1810	2.8219	3.3886	4.3885	5.2321	1.7690		1.7714	3.0849	2.5267	3.8108	2.6156
H9	1.0931	2.1801	2.8349	2.6822	3.8573	4.4250	1.7699	1.7714		2.5299	3.0824	3.8450	3.1496
H10	2.1707	1.0955	2.1435	2.6304	3.9677	4.7877	2.5080	3.0849	2.5299		1.7595	2.4921	3.0660
H11	2.1688	1.0965	2.1273	3.3436	4.4831	5.5378	2.5040	2.5267	3.0824	1.7595		2.4418	2.5188
H12	3.5051	2.1731	1.0943	2.0812	2.6830	3.7910	4.3286	3.8108	3.8450	2.4921	2.4418		1.7812
H13	2.7941	2.1759	1.0946	2.0814	2.5702	3.7133	3.7966	2.6156	3.1496	3.0660	2.5188	1.7812

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	113.494	C1	C2	H10	110.213
C1	C2	H11	110.005	C2	C1	H7	110.594
C2	C1	H8	111.038	C2	C1	H9	111.103
C2	C3	O4	107.981	C2	C3	H12	111.104
C2	C3	H13	111.317	C3	C2	H10	108.699
C3	C2	H11	107.399	C3	O4	N5	113.310
O4	C3	H12	108.722	O4	C3	H13	108.718
O4	N5	O6	119.711	H7	C1	H8	107.824
H7	C1	H9	108.071	H8	C1	H9	108.083
H10	C2	H11	106.775	H12	C3	H13	108.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.539
2	C	-0.217
3	C	-0.147
4	O	-0.040
5	N	-0.216
6	O	0.025
7	H	0.161
8	H	0.157
9	H	0.169
10	H	0.170
11	H	0.157
12	H	0.160
13	H	0.161

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

	x	y	z	Total
	2.624	-0.917	0.827	2.900
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	10.236	-1.163	-0.033
y	-1.163	7.602	0.024
z	-0.033	0.024	6.744

<r²> (average value of r²) Å²

<r²>	198.055
(<r²>)^1/2	14.073

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

using model chemistry: TPSSh/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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