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 BLYP/6-31G**

	hartrees
Energy at 0K	-323.552170
Energy at 298.15K
HF Energy	-323.552170
Nuclear repulsion energy	229.522158

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3021	32.12
2	A'	2976	2953	44.99
3	A'	2969	2946	15.71
4	A'	2950	2927	23.32
5	A'	1681	1668	247.40
6	A'	1493	1482	7.53
7	A'	1480	1469	2.46
8	A'	1470	1458	3.75
9	A'	1393	1382	2.08
10	A'	1368	1358	19.62
11	A'	1297	1287	23.86
12	A'	1118	1110	1.53
13	A'	1012	1004	4.79
14	A'	988	981	15.95
15	A'	896	890	45.52
16	A'	758	752	301.28
17	A'	571	567	91.85
18	A'	351	348	0.58
19	A'	327	325	8.06
20	A'	146	144	0.26
21	A"	3037	3013	70.14
22	A"	3012	2989	11.93
23	A"	2989	2966	10.79
24	A"	1480	1469	5.44
25	A"	1287	1277	0.00
26	A"	1230	1220	0.07
27	A"	1148	1139	0.45
28	A"	874	868	1.22
29	A"	747	741	2.19
30	A"	237	235	0.01
31	A"	207	205	0.99
32	A"	95	94	1.02
33	A"	80i	79i	0.15

Unscaled Zero Point Vibrational Energy (zpe) 22275.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 22104.1 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 BLYP/6-31G**

A	B	C
0.69863	0.04333	0.04177

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.915	2.282	0.000
C2	-1.521	0.790	0.000
C3	0.000	0.591	0.000
O4	0.253	-0.847	0.000
N5	1.726	-1.099	0.000
O6	1.943	-2.271	0.000
H7	-3.010	2.396	0.000
H8	-1.525	2.802	0.890
H9	-1.525	2.802	-0.890
H10	-1.944	0.284	-0.885
H11	-1.944	0.284	0.885
H12	0.461	1.046	0.895
H13	0.461	1.046	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5434	2.5546	3.8067	4.9683	5.9676	1.1007	1.1025	1.1025	2.1849	2.1849	2.8235	2.8235
C2	1.5434		1.5339	2.4136	3.7559	4.6222	2.1903	2.2008	2.2008	1.1031	1.1031	2.1893	2.1893
C3	2.5546	1.5339		1.4604	2.4154	3.4594	3.5095	2.8296	2.8296	2.1578	2.1578	1.1042	1.1042
O4	3.8067	2.4136	1.4604		1.4942	2.2098	4.6004	4.1559	4.1559	2.6247	2.6247	2.1041	2.1041
N5	4.9683	3.7559	2.4154	1.4942		1.1925	5.8855	5.1553	5.1553	4.0203	4.0203	2.6459	2.6459
O6	5.9676	4.6222	3.4594	2.2098	1.1925		6.8051	6.2094	6.2094	4.7348	4.7348	3.7418	3.7418
H7	1.1007	2.1903	3.5095	4.6004	5.8855	6.8051		1.7784	1.7784	2.5255	2.5255	3.8298	3.8298
H8	1.1025	2.2008	2.8296	4.1559	5.1553	6.2094	1.7784		1.7803	3.1091	2.5528	2.6509	3.1957
H9	1.1025	2.2008	2.8296	4.1559	5.1553	6.2094	1.7784	1.7803		2.5528	3.1091	3.1957	2.6509
H10	2.1849	1.1031	2.1578	2.6247	4.0203	4.7348	2.5255	3.1091	2.5528		1.7692	3.0869	2.5226
H11	2.1849	1.1031	2.1578	2.6247	4.0203	4.7348	2.5255	2.5528	3.1091	1.7692		2.5226	3.0869
H12	2.8235	2.1893	1.1042	2.1041	2.6459	3.7418	3.8298	2.6509	3.1957	3.0869	2.5226		1.7892
H13	2.8235	2.1893	1.1042	2.1041	2.6459	3.7418	3.8298	3.1957	2.6509	2.5226	3.0869	1.7892

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	112.226	C1	C2	H10	110.182
C1	C2	H11	110.182	C2	C1	H7	110.750
C2	C1	H8	111.470	C2	C1	H9	111.470
C2	C3	O4	107.400	C2	C3	H12	111.127
C2	C3	H13	111.127	C3	C2	H10	108.728
C3	C2	H11	108.728	C3	O4	N5	109.665
O4	C3	H12	109.473	O4	C3	H13	109.473
O4	N5	O6	110.162	H7	C1	H8	107.645
H7	C1	H9	107.645	H8	C1	H9	107.679
H10	C2	H11	106.619	H12	C3	H13	108.222

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.292
2	C	-0.168
3	C	0.085
4	O	-0.356
5	N	0.244
6	O	-0.201
7	H	0.101
8	H	0.097
9	H	0.097
10	H	0.101
11	H	0.101
12	H	0.095
13	H	0.095

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

	x	y	z	Total
	-1.116	2.183	0.000	2.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.976	0.965	0.000
y	0.965	-38.604	0.000
z	0.000	0.000	-34.805

Traceless
	x	y	z
x	-0.271	0.965	0.000
y	0.965	-2.714	0.000
z	0.000	0.000	2.985

Polar
3z²-r²	5.971
x²-y²	1.629
xy	0.965
xz	0.000
yz	0.000

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

	x	y	z
x	8.587	-2.585	0.000
y	-2.585	8.833	0.000
z	0.000	0.000	5.605

<r²> (average value of r²) Å²

<r²>	253.195
(<r²>)^1/2	15.912

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-323.554724
Energy at 298.15K	-323.563476
HF Energy	-323.554724
Nuclear repulsion energy	236.198328

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3027	30.31
2	A	3038	3014	42.06
3	A	3006	2983	35.08
4	A	2994	2971	14.78
5	A	2973	2950	20.59
6	A	2960	2937	38.26
7	A	2952	2929	20.63
8	A	1693	1680	271.06
9	A	1486	1474	4.31
10	A	1478	1466	5.14
11	A	1457	1446	0.76
12	A	1454	1443	3.24
13	A	1390	1379	5.42
14	A	1357	1346	19.48
15	A	1346	1336	8.06
16	A	1271	1261	0.73
17	A	1251	1241	5.15
18	A	1150	1141	2.81
19	A	1081	1073	3.55
20	A	1028	1020	10.33
21	A	953	945	11.59
22	A	905	898	26.12
23	A	842	835	5.41
24	A	780	774	103.81
25	A	728	723	165.21
26	A	530	526	53.16
27	A	413	409	30.86
28	A	353	351	0.78
29	A	273	271	2.10
30	A	233	231	1.26
31	A	181	179	0.37
32	A	107	106	0.91
33	A	63	62	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22386.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 22213.8 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 BLYP/6-31G**

A	B	C
0.24945	0.06393	0.05538

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.246	-0.928	0.183
C2	-1.793	0.461	-0.316
C3	-0.424	0.901	0.223
O4	0.584	-0.027	-0.292
N5	1.842	0.208	0.319
O6	2.644	-0.562	-0.145
H7	-3.238	-1.188	-0.219
H8	-2.315	-0.953	1.283
H9	-1.539	-1.710	-0.128
H10	-1.761	0.478	-1.418
H11	-2.525	1.229	-0.012
H12	-0.167	1.920	-0.112
H13	-0.398	0.880	1.325

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5442	2.5826	3.0083	4.2457	4.9151	1.1007	1.1024	1.0996	2.1861	2.1845	3.5388	2.8269
C2	1.5442		1.5351	2.4261	3.6985	4.5561	2.1946	2.1972	2.1939	1.1031	1.1041	2.1938	2.1939
C3	2.5826	1.5351		1.4631	2.3719	3.4187	3.5322	2.8527	2.8610	2.1580	2.1390	1.1025	1.1029
O4	3.0083	2.4261	1.4631		1.4181	2.1336	3.9949	3.4265	2.7145	2.6496	3.3643	2.0938	2.0972
N5	4.2457	3.6985	2.3719	1.4181		1.2041	5.2955	4.4224	3.9128	4.0088	4.4970	2.6747	2.5458
O6	4.9151	4.5561	3.4187	2.1336	1.2041		5.9154	5.1750	4.3376	4.7014	5.4718	3.7498	3.6728
H7	1.1007	2.1946	3.5322	3.9949	5.2955	5.9154		1.7785	1.7797	2.5293	2.5290	4.3702	3.8373
H8	1.1024	2.1972	2.8527	3.4265	4.4224	5.1750	1.7785		1.7796	3.1070	2.5466	3.8487	2.6526
H9	1.0996	2.1939	2.8610	2.7145	3.9128	4.3376	1.7797	1.7796		2.5502	3.1029	3.8807	3.1816
H10	2.1861	1.1031	2.1580	2.6496	4.0088	4.7014	2.5293	3.1070	2.5502		1.7679	2.5145	3.0892
H11	2.1845	1.1041	2.1390	3.3643	4.4970	5.4718	2.5290	2.5466	3.1029	1.7679		2.4586	2.5364
H12	3.5388	2.1938	1.1025	2.0938	2.6747	3.7498	4.3702	3.8487	3.8807	2.5145	2.4586		1.7888
H13	2.8269	2.1939	1.1029	2.0972	2.5458	3.6728	3.8373	2.6526	3.1816	3.0892	2.5364	1.7888

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	114.005	C1	C2	H10	110.224
C1	C2	H11	110.040	C2	C1	H7	111.034
C2	C1	H8	111.141	C2	C1	H9	111.051
C2	C3	O4	108.007	C2	C3	H12	111.494
C2	C3	H13	111.477	C3	C2	H10	108.655
C3	C2	H11	107.153	C3	O4	N5	110.813
O4	C3	H12	108.573	O4	C3	H13	108.818
O4	N5	O6	108.636	H7	C1	H8	107.658
H7	C1	H9	107.962	H8	C1	H9	107.841
H10	C2	H11	106.446	H12	C3	H13	108.399

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.287
2	C	-0.153
3	C	0.061
4	O	-0.337
5	N	0.239
6	O	-0.193
7	H	0.095
8	H	0.094
9	H	0.107
10	H	0.099
11	H	0.086
12	H	0.095
13	H	0.095

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

	x	y	z	Total
	1.953	-0.627	0.716	2.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.545	0.146	-0.629
y	0.146	-34.784	-0.755
z	-0.629	-0.755	-36.741

Traceless
	x	y	z
x	-1.783	0.146	-0.629
y	0.146	2.360	-0.755
z	-0.629	-0.755	-0.577

Polar
3z²-r²	-1.154
x²-y²	-2.762
xy	0.146
xz	-0.629
yz	-0.755

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

	x	y	z
x	9.907	-1.302	-0.048
y	-1.302	6.889	0.005
z	-0.048	0.005	5.957

<r²> (average value of r²) Å²

<r²>	203.187
(<r²>)^1/2	14.254

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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