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 B3LYP/6-31G*

	hartrees
Energy at 0K	-323.637041
Energy at 298.15K
HF Energy	-323.637041
Nuclear repulsion energy	233.299021

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3002	30.38
2	A'	3060	2939	47.56
3	A'	3050	2929	26.33
4	A'	3047	2926	2.46
5	A'	1760	1690	212.69
6	A'	1547	1486	10.67
7	A'	1535	1474	1.71
8	A'	1523	1462	2.42
9	A'	1445	1388	3.87
10	A'	1431	1374	19.46
11	A'	1348	1294	17.04
12	A'	1167	1121	4.18
13	A'	1071	1028	24.83
14	A'	1046	1005	5.10
15	A'	936	898	113.74
16	A'	854	820	394.89
17	A'	662	636	34.96
18	A'	388	372	0.02
19	A'	351	337	1.22
20	A'	154	148	0.39
21	A"	3120	2996	79.48
22	A"	3101	2978	4.62
23	A"	3083	2960	2.18
24	A"	1532	1471	7.04
25	A"	1333	1280	0.00
26	A"	1279	1228	0.22
27	A"	1195	1148	0.75
28	A"	904	868	1.34
29	A"	769	739	2.09
30	A"	240	231	0.01
31	A"	213	204	0.79
32	A"	99	95	1.46
33	A"	65i	62i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 23151.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 22232.1 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 B3LYP/6-31G*

A	B	C
0.71903	0.04483	0.04323

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.950	2.200	0.000
C2	-1.515	0.730	0.000
C3	0.000	0.586	0.000
O4	0.300	-0.828	0.000
N5	1.702	-1.032	0.000
O6	1.954	-2.189	0.000
H7	-3.042	2.281	0.000
H8	-1.578	2.728	0.886
H9	-1.578	2.728	-0.886
H10	-1.919	0.215	-0.880
H11	-1.919	0.215	0.880
H12	0.444	1.049	0.889
H13	0.444	1.049	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5326	2.5318	3.7729	4.8768	5.8738	1.0947	1.0966	1.0966	2.1713	2.1713	2.8011	2.8011
C2	1.5326		1.5221	2.3926	3.6680	4.5336	2.1763	2.1863	2.1863	1.0967	1.0967	2.1747	2.1747
C3	2.5318	1.5221		1.4453	2.3479	3.3931	3.4827	2.8043	2.8043	2.1434	2.1434	1.0966	1.0966
O4	3.7729	2.3926	1.4453		1.4162	2.1413	4.5649	4.1181	4.1181	2.6052	2.6052	2.0824	2.0824
N5	4.8768	3.6680	2.3479	1.4162		1.1836	5.7862	5.0674	5.0674	3.9292	3.9292	2.5896	2.5896
O6	5.8738	4.5336	3.3931	2.1413	1.1836		6.7035	6.1180	6.1180	4.6422	4.6422	3.6818	3.6818
H7	1.0947	2.1763	3.4827	4.5649	5.7862	6.7035		1.7689	1.7689	2.5108	2.5108	3.8024	3.8024
H8	1.0966	2.1863	2.8043	4.1181	5.0674	6.1180	1.7689		1.7712	3.0903	2.5363	2.6275	3.1708
H9	1.0966	2.1863	2.8043	4.1181	5.0674	6.1180	1.7689	1.7712		2.5363	3.0903	3.1708	2.6275
H10	2.1713	1.0967	2.1434	2.6052	3.9292	4.6422	2.5108	3.0903	2.5363		1.7596	3.0672	2.5057
H11	2.1713	1.0967	2.1434	2.6052	3.9292	4.6422	2.5108	2.5363	3.0903	1.7596		2.5057	3.0672
H12	2.8011	2.1747	1.0966	2.0824	2.5896	3.6818	3.8024	2.6275	3.1708	3.0672	2.5057		1.7784
H13	2.8011	2.1747	1.0966	2.0824	2.5896	3.6818	3.8024	3.1708	2.6275	2.5057	3.0672	1.7784

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	111.956	C1	C2	H10	110.242
C1	C2	H11	110.242	C2	C1	H7	110.753
C2	C1	H8	111.434	C2	C1	H9	111.434
C2	C3	O4	107.443	C2	C3	H12	111.253
C2	C3	H13	111.253	C3	C2	H10	108.778
C3	C2	H11	108.778	C3	O4	N5	110.267
O4	C3	H12	109.248	O4	C3	H13	109.248
O4	N5	O6	110.582	H7	C1	H8	107.659
H7	C1	H9	107.659	H8	C1	H9	107.725
H10	C2	H11	106.685	H12	C3	H13	108.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	C	-0.275
3	C	-0.018
4	O	-0.371
5	N	0.286
6	O	-0.243
7	H	0.157
8	H	0.150
9	H	0.150
10	H	0.157
11	H	0.157
12	H	0.151
13	H	0.151

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

	x	y	z	Total
	-1.420	2.451	0.000	2.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.528	1.601	0.000
y	1.601	-39.139	0.000
z	0.000	0.000	-34.548

Traceless
	x	y	z
x	-0.684	1.601	0.000
y	1.601	-3.101	0.000
z	0.000	0.000	3.785

Polar
3z²-r²	7.571
x²-y²	1.611
xy	1.601
xz	0.000
yz	0.000

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

	x	y	z
x	7.951	-2.181	0.000
y	-2.181	8.123	0.000
z	0.000	0.000	5.431

<r²> (average value of r²) Å²

<r²>	245.914
(<r²>)^1/2	15.682

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-323.638922
Energy at 298.15K	-323.647910
HF Energy	-323.638922
Nuclear repulsion energy	240.140033

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3006	30.59
2	A	3119	2995	44.34
3	A	3109	2985	24.13
4	A	3082	2959	17.86
5	A	3057	2936	26.26
6	A	3052	2931	24.65
7	A	3044	2923	17.22
8	A	1768	1698	233.24
9	A	1537	1476	6.40
10	A	1530	1470	7.01
11	A	1515	1455	1.71
12	A	1509	1449	1.85
13	A	1445	1388	6.41
14	A	1417	1360	15.71
15	A	1400	1344	4.76
16	A	1319	1266	1.89
17	A	1302	1250	8.94
18	A	1198	1151	7.14
19	A	1125	1081	6.64
20	A	1084	1041	21.35
21	A	1008	968	9.88
22	A	941	904	69.08
23	A	877	842	6.47
24	A	841	808	328.99
25	A	786	755	45.50
26	A	609	585	31.46
27	A	453	435	7.34
28	A	380	365	2.57
29	A	284	273	0.91
30	A	241	232	0.90
31	A	183	176	0.42
32	A	110	105	0.92
33	A	59	57	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23256.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 22333.6 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 B3LYP/6-31G*

A	B	C
0.25577	0.06649	0.05739

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.214	-0.921	0.183
C2	-1.768	0.459	-0.315
C3	-0.410	0.896	0.222
O4	0.582	-0.027	-0.289
N5	1.812	0.206	0.317
O6	2.595	-0.560	-0.145
H7	-3.199	-1.182	-0.218
H8	-2.281	-0.943	1.277
H9	-1.506	-1.697	-0.127
H10	-1.734	0.475	-1.411
H11	-2.497	1.223	-0.013
H12	-0.149	1.906	-0.113
H13	-0.382	0.871	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5337	2.5609	2.9726	4.1821	4.8331	1.0952	1.0969	1.0940	2.1725	2.1714	3.5132	2.8027
C2	1.5337		1.5243	2.3996	3.6437	4.4836	2.1796	2.1829	2.1799	1.0970	1.0981	2.1803	2.1803
C3	2.5609	1.5243		1.4473	2.3280	3.3590	3.5058	2.8282	2.8365	2.1445	2.1260	1.0956	1.0960
O4	2.9726	2.3996	1.4473		1.3903	2.0876	3.9540	3.3894	2.6787	2.6223	3.3343	2.0741	2.0774
N5	4.1821	3.6437	2.3280	1.3903		1.1889	5.2266	4.3582	3.8503	3.9537	4.4395	2.6310	2.5017
O6	4.8331	4.4836	3.3590	2.0876	1.1889		5.8277	5.0937	4.2559	4.6279	5.3969	3.6900	3.6129
H7	1.0952	2.1796	3.5058	3.9540	5.2266	5.8277		1.7705	1.7716	2.5128	2.5130	4.3413	3.8088
H8	1.0969	2.1829	2.8282	3.3894	4.3582	5.0937	1.7705		1.7717	3.0883	2.5301	3.8205	2.6269
H9	1.0940	2.1799	2.8365	2.6787	3.8503	4.2559	1.7716	1.7717		2.5333	3.0849	3.8499	3.1535
H10	2.1725	1.0970	2.1445	2.6223	3.9537	4.6279	2.5128	3.0883	2.5333		1.7598	2.4992	3.0708
H11	2.1714	1.0981	2.1260	3.3343	4.4395	5.3969	2.5130	2.5301	3.0849	1.7598		2.4474	2.5229
H12	3.5132	2.1803	1.0956	2.0741	2.6310	3.6900	4.3413	3.8205	3.8499	2.4992	2.4474		1.7805
H13	2.8027	2.1803	1.0960	2.0774	2.5017	3.6129	3.8088	2.6269	3.1535	3.0708	2.5229	1.7805

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	113.737	C1	C2	H10	110.236
C1	C2	H11	110.088	C2	C1	H7	110.908
C2	C1	H8	111.076	C2	C1	H9	111.006
C2	C3	O4	107.676	C2	C3	H12	111.601
C2	C3	H13	111.572	C3	C2	H10	108.693
C3	C2	H11	107.212	C3	O4	N5	110.232
O4	C3	H12	108.504	O4	C3	H13	108.741
O4	N5	O6	107.821	H7	C1	H8	107.743
H7	C1	H9	108.040	H8	C1	H9	107.928
H10	C2	H11	106.586	H12	C3	H13	108.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.450
2	C	-0.264
3	C	-0.042
4	O	-0.353
5	N	0.279
6	O	-0.238
7	H	0.151
8	H	0.147
9	H	0.161
10	H	0.155
11	H	0.142
12	H	0.156
13	H	0.155

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

	x	y	z	Total
	2.349	-0.849	0.738	2.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.319	0.438	-0.642
y	0.438	-34.587	-0.790
z	-0.642	-0.790	-36.628

Traceless
	x	y	z
x	-2.712	0.438	-0.642
y	0.438	2.887	-0.790
z	-0.642	-0.790	-0.175

Polar
3z²-r²	-0.351
x²-y²	-3.733
xy	0.438
xz	-0.642
yz	-0.790

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

	x	y	z
x	9.020	-1.145	0.004
y	-1.145	6.541	-0.014
z	0.004	-0.014	5.707

<r²> (average value of r²) Å²

<r²>	197.194
(<r²>)^1/2	14.043

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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