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/CEP-121G

	hartrees
Energy at 0K	-62.838461
Energy at 298.15K
HF Energy	-62.838461
Nuclear repulsion energy	128.361822

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3003	51.77
2	A'	3017	2940	57.04
3	A'	3011	2934	8.16
4	A'	2986	2910	35.96
5	A'	1559	1519	160.53
6	A'	1536	1497	26.44
7	A'	1522	1483	1.57
8	A'	1516	1477	16.88
9	A'	1438	1402	10.34
10	A'	1404	1368	22.98
11	A'	1340	1306	11.58
12	A'	1150	1120	0.51
13	A'	1048	1021	2.82
14	A'	986	961	33.58
15	A'	921	897	72.77
16	A'	826	805	425.91
17	A'	617	601	7.46
18	A'	364	355	0.50
19	A'	337	329	0.46
20	A'	145	141	0.52
21	A"	3095	3016	103.60
22	A"	3070	2992	10.91
23	A"	3050	2972	3.29
24	A"	1525	1486	9.69
25	A"	1316	1282	0.00
26	A"	1257	1225	0.20
27	A"	1174	1144	1.09
28	A"	899	876	1.25
29	A"	771	751	3.09
30	A"	229	224	0.00
31	A"	197	192	1.34
32	A"	86	84	2.38
33	A"	47i	46i	0.25

Unscaled Zero Point Vibrational Energy (zpe) 22712.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 22133.4 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/CEP-121G

A	B	C
0.69571	0.04271	0.04118

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.945	2.281	0.000
C2	-1.530	0.786	0.000
C3	0.000	0.626	0.000
O4	0.279	-0.843	0.000
N5	1.726	-1.092	0.000
O6	1.959	-2.304	0.000
H7	-3.038	2.375	0.000
H8	-1.564	2.803	0.889
H9	-1.564	2.803	-0.889
H10	-1.941	0.278	-0.883
H11	-1.941	0.278	0.883
H12	0.456	1.066	0.896
H13	0.456	1.066	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5516	2.5537	3.8347	4.9849	6.0216	1.0971	1.0990	1.0990	2.1884	2.1884	2.8362	2.8362
C2	1.5516		1.5385	2.4344	3.7585	4.6606	2.1905	2.2051	2.2051	1.0980	1.0980	2.1970	2.1970
C3	2.5537	1.5385		1.4952	2.4350	3.5244	3.5053	2.8246	2.8246	2.1607	2.1607	1.0976	1.0976
O4	3.8347	2.4344	1.4952		1.4678	2.2263	4.6214	4.1815	4.1815	2.6396	2.6396	2.1162	2.1162
N5	4.9849	3.7585	2.4350	1.4678		1.2338	5.8915	5.1757	5.1757	4.0130	4.0130	2.6593	2.6593
O6	6.0216	4.6606	3.5244	2.2263	1.2338		6.8454	6.2680	6.2680	4.7604	4.7604	3.7969	3.7969
H7	1.0971	2.1905	3.5053	4.6214	5.8915	6.8454		1.7735	1.7735	2.5252	2.5252	3.8372	3.8372
H8	1.0990	2.2051	2.8246	4.1815	5.1757	6.2680	1.7735		1.7772	3.1075	2.5532	2.6648	3.2072
H9	1.0990	2.2051	2.8246	4.1815	5.1757	6.2680	1.7735	1.7772		2.5532	3.1075	3.2072	2.6648
H10	2.1884	1.0980	2.1607	2.6396	4.0130	4.7604	2.5252	3.1075	2.5532		1.7655	3.0875	2.5235
H11	2.1884	1.0980	2.1607	2.6396	4.0130	4.7604	2.5252	2.5532	3.1075	1.7655		2.5235	3.0875
H12	2.8362	2.1970	1.0976	2.1162	2.6593	3.7969	3.8372	2.6648	3.2072	3.0875	2.5235		1.7924
H13	2.8362	2.1970	1.0976	2.1162	2.6593	3.7969	3.8372	3.2072	2.6648	2.5235	3.0875	1.7924

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	111.464	C1	C2	H10	110.191
C1	C2	H11	110.191	C2	C1	H7	110.415
C2	C1	H8	111.453	C2	C1	H9	111.453
C2	C3	O4	106.722	C2	C3	H12	111.817
C2	C3	H13	111.817	C3	C2	H10	108.933
C3	C2	H11	108.933	C3	O4	N5	110.530
O4	C3	H12	108.433	O4	C3	H13	108.433
O4	N5	O6	110.693	H7	C1	H8	107.722
H7	C1	H9	107.722	H8	C1	H9	107.912
H10	C2	H11	107.011	H12	C3	H13	109.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.483
2	C	-0.192
3	C	-0.168
4	O	-0.236
5	N	0.115
6	O	-0.101
7	H	0.163
8	H	0.147
9	H	0.147
10	H	0.154
11	H	0.154
12	H	0.150
13	H	0.150

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

	x	y	z	Total
	-1.528	3.161	0.000	3.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.584	1.987	0.000
y	1.987	-41.299	0.000
z	0.000	0.000	-35.098

Traceless
	x	y	z
x	-0.386	1.987	0.000
y	1.987	-4.458	0.000
z	0.000	0.000	4.844

Polar
3z²-r²	9.688
x²-y²	2.715
xy	1.987
xz	0.000
yz	0.000

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

	x	y	z
x	8.809	-2.604	0.000
y	-2.604	9.309	0.000
z	0.000	0.000	5.867

<r²> (average value of r²) Å²

<r²>	204.343
(<r²>)^1/2	14.295

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-62.839409
Energy at 298.15K	-62.848244
HF Energy	-62.839409
Nuclear repulsion energy	131.915232

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3012	44.91
2	A	3088	3009	46.95
3	A	3075	2996	57.95
4	A	3043	2966	14.28
5	A	3017	2940	34.26
6	A	2993	2916	16.30
7	A	2988	2911	45.49
8	A	1559	1520	200.71
9	A	1530	1491	10.80
10	A	1522	1483	8.84
11	A	1503	1465	5.60
12	A	1502	1464	4.48
13	A	1434	1398	7.62
14	A	1387	1352	5.25
15	A	1385	1349	18.39
16	A	1299	1266	0.91
17	A	1270	1237	10.22
18	A	1180	1150	7.15
19	A	1113	1085	3.21
20	A	1072	1045	11.17
21	A	952	927	29.45
22	A	932	908	50.37
23	A	861	839	2.62
24	A	815	794	350.47
25	A	781	761	44.19
26	A	574	559	7.00
27	A	437	426	4.65
28	A	347	339	1.98
29	A	266	259	1.13
30	A	225	220	1.08
31	A	168	163	0.63
32	A	100	98	1.68
33	A	47	45	0.19

Unscaled Zero Point Vibrational Energy (zpe) 22776.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 22195.7 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/CEP-121G

A	B	C
0.25204	0.06201	0.05411

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.262	-0.943	0.183
C2	-1.821	0.453	-0.324
C3	-0.457	0.914	0.228
O4	0.580	-0.018	-0.278
N5	1.865	0.212	0.308
O6	2.709	-0.561	-0.144
H7	-3.244	-1.216	-0.224
H8	-2.340	-0.962	1.279
H9	-1.546	-1.716	-0.117
H10	-1.779	0.462	-1.422
H11	-2.564	1.211	-0.033
H12	-0.208	1.927	-0.111
H13	-0.442	0.896	1.326

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5500	2.5902	3.0241	4.2878	4.9972	1.0971	1.0992	1.0956	2.1873	2.1860	3.5423	2.8295
C2	1.5500		1.5418	2.4468	3.7475	4.6460	2.1958	2.2010	2.1965	1.0987	1.1003	2.1954	2.1959
C3	2.5902	1.5418		1.4826	2.4269	3.5127	3.5365	2.8582	2.8671	2.1620	2.1436	1.0977	1.0982
O4	3.0241	2.4468	1.4826		1.4311	2.2020	4.0074	3.4409	2.7255	2.6650	3.3839	2.1053	2.1099
N5	4.2878	3.7475	2.4269	1.4311		1.2310	5.3315	4.4725	3.9414	4.0415	4.5528	2.7231	2.6127
O6	4.9972	4.6460	3.5127	2.2020	1.2310		5.9900	5.2615	4.4096	4.7774	5.5641	3.8347	3.7705
H7	1.0971	2.1958	3.5365	4.0074	5.3315	5.9900		1.7725	1.7733	2.5293	2.5277	4.3716	3.8364
H8	1.0992	2.2010	2.8582	3.4409	4.4725	5.2615	1.7725		1.7744	3.1049	2.5487	3.8507	2.6571
H9	1.0956	2.1965	2.8671	2.7255	3.9414	4.4096	1.7733	1.7744		2.5496	3.1001	3.8814	3.1825
H10	2.1873	1.0987	2.1620	2.6650	4.0415	4.7774	2.5293	3.1049	2.5496		1.7625	2.5167	3.0869
H11	2.1860	1.1003	2.1436	3.3839	4.5528	5.5641	2.5277	2.5487	3.1001	1.7625		2.4634	2.5395
H12	3.5423	2.1954	1.0977	2.1053	2.7231	3.8347	4.3716	3.8507	3.8814	2.5167	2.4634		1.7840
H13	2.8295	2.1959	1.0982	2.1099	2.6127	3.7705	3.8364	2.6571	3.1825	3.0869	2.5395	1.7840

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	113.810	C1	C2	H10	110.175
C1	C2	H11	109.982	C2	C1	H7	110.939
C2	C1	H8	111.222	C2	C1	H9	111.085
C2	C3	O4	107.988	C2	C3	H12	111.450
C2	C3	H13	111.450	C3	C2	H10	108.766
C3	C2	H11	107.270	C3	O4	N5	112.792
O4	C3	H12	108.443	O4	C3	H13	108.762
O4	N5	O6	111.395	H7	C1	H8	107.606
H7	C1	H9	107.944	H8	C1	H9	107.890
H10	C2	H11	106.546	H12	C3	H13	108.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	-0.187
3	C	-0.165
4	O	-0.233
5	N	0.108
6	O	-0.107
7	H	0.155
8	H	0.142
9	H	0.162
10	H	0.156
11	H	0.139
12	H	0.165
13	H	0.150

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

	x	y	z	Total
	2.993	-1.050	1.079	3.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.105	0.615	-0.978
y	0.615	-35.028	-0.976
z	-0.978	-0.976	-37.857

Traceless
	x	y	z
x	-3.663	0.615	-0.978
y	0.615	3.953	-0.976
z	-0.978	-0.976	-0.291

Polar
3z²-r²	-0.581
x²-y²	-5.077
xy	0.615
xz	-0.978
yz	-0.976

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

	x	y	z
x	10.256	-1.420	0.007
y	-1.420	7.093	-0.023
z	0.007	-0.023	6.306

<r²> (average value of r²) Å²

<r²>	166.804
(<r²>)^1/2	12.915

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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