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 LSDA/6-31G

	hartrees
Energy at 0K	-321.848200
Energy at 298.15K
HF Energy	-321.848200
Nuclear repulsion energy	230.818745

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3029	17.77
2	A'	3000	2939	26.57
3	A'	2985	2925	14.02
4	A'	2977	2916	15.99
5	A'	1633	1600	224.17
6	A'	1495	1465	20.86
7	A'	1479	1449	0.02
8	A'	1475	1445	9.16
9	A'	1403	1374	17.31
10	A'	1367	1339	12.46
11	A'	1305	1278	4.22
12	A'	1157	1133	0.08
13	A'	1089	1066	2.24
14	A'	1025	1004	33.49
15	A'	928	909	38.58
16	A'	780	764	282.25
17	A'	594	582	50.08
18	A'	357	349	0.36
19	A'	338	331	3.71
20	A'	145	142	0.30
21	A"	3075	3013	43.35
22	A"	3051	2989	6.25
23	A"	3026	2965	6.39
24	A"	1483	1453	15.49
25	A"	1288	1262	0.06
26	A"	1232	1207	0.10
27	A"	1151	1128	0.06
28	A"	888	870	1.91
29	A"	765	750	6.35
30	A"	236	231	0.03
31	A"	215	211	1.52
32	A"	96	94	1.53
33	A"	92i	91i	0.19

Unscaled Zero Point Vibrational Energy (zpe) 22515.9 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 22058.8 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 LSDA/6-31G

A	B	C
0.70077	0.04414	0.04253

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.812	2.308	0.000
C2	-1.488	0.826	0.000
C3	0.000	0.593	0.000
O4	0.208	-0.844	0.000
N5	1.673	-1.131	0.000
O6	1.877	-2.316	0.000
H7	-2.901	2.480	0.000
H8	-1.394	2.811	0.892
H9	-1.394	2.811	-0.892
H10	-1.927	0.330	-0.886
H11	-1.927	0.330	0.886
H12	0.475	1.035	0.897
H13	0.475	1.035	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5171	2.4945	3.7441	4.8958	5.9149	1.1025	1.1055	1.1055	2.1705	2.1705	2.7667	2.7667
C2	1.5171		1.5059	2.3804	3.7175	4.6035	2.1752	2.1780	2.1780	1.1062	1.1062	2.1684	2.1684
C3	2.4945	1.5059		1.4527	2.4024	3.4621	3.4602	2.7671	2.7671	2.1372	2.1372	1.1069	1.1069
O4	3.7441	2.3804	1.4527		1.4925	2.2248	4.5514	4.0895	4.0895	2.5929	2.5929	2.0996	2.0996
N5	4.8958	3.7175	2.4024	1.4925		1.2025	5.8271	5.0735	5.0735	3.9848	3.9848	2.6325	2.6325
O6	5.9149	4.6035	3.4621	2.2248	1.2025		6.7693	6.1465	6.1465	4.7175	4.7175	3.7415	3.7415
H7	1.1025	2.1752	3.4602	4.5514	5.8271	6.7693		1.7816	1.7816	2.5208	2.5208	3.7801	3.7801
H8	1.1055	2.1780	2.7671	4.0895	5.0735	6.1465	1.7816		1.7834	3.0981	2.5374	2.5785	3.1379
H9	1.1055	2.1780	2.7671	4.0895	5.0735	6.1465	1.7816	1.7834		2.5374	3.0981	3.1379	2.5785
H10	2.1705	1.1062	2.1372	2.5929	3.9848	4.7175	2.5208	3.0981	2.5374		1.7719	3.0736	2.5039
H11	2.1705	1.1062	2.1372	2.5929	3.9848	4.7175	2.5208	2.5374	3.0981	1.7719		2.5039	3.0736
H12	2.7667	2.1684	1.1069	2.0996	2.6325	3.7415	3.7801	2.5785	3.1379	3.0736	2.5039		1.7932
H13	2.7667	2.1684	1.1069	2.0996	2.6325	3.7415	3.7801	3.1379	2.5785	2.5039	3.0736	1.7932

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	111.215	C1	C2	H10	110.685
C1	C2	H11	110.685	C2	C1	H7	111.290
C2	C1	H8	111.327	C2	C1	H9	111.327
C2	C3	O4	107.126	C2	C3	H12	111.264
C2	C3	H13	111.264	C3	C2	H10	108.846
C3	C2	H11	108.846	C3	O4	N5	109.304
O4	C3	H12	109.488	O4	C3	H13	109.488
O4	N5	O6	110.821	H7	C1	H8	107.583
H7	C1	H9	107.583	H8	C1	H9	107.534
H10	C2	H11	106.421	H12	C3	H13	108.192

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.512
2	C	-0.321
3	C	-0.108
4	O	-0.352
5	N	0.228
6	O	-0.203
7	H	0.181
8	H	0.171
9	H	0.171
10	H	0.186
11	H	0.186
12	H	0.186
13	H	0.186

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

	x	y	z	Total
	-1.283	2.741	0.000	3.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.610	1.241	0.000
y	1.241	-39.740	0.000
z	0.000	0.000	-34.862

Traceless
	x	y	z
x	-0.309	1.241	0.000
y	1.241	-3.503	0.000
z	0.000	0.000	3.812

Polar
3z²-r²	7.625
x²-y²	2.130
xy	1.241
xz	0.000
yz	0.000

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

	x	y	z
x	8.175	-2.562	0.000
y	-2.562	8.777	0.000
z	0.000	0.000	5.368

<r²> (average value of r²) Å²

<r²>	249.449
(<r²>)^1/2	15.794

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-321.852628
Energy at 298.15K	-321.861470
HF Energy	-321.852628
Nuclear repulsion energy	239.709145

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3028	16.29
2	A	3077	3014	25.90
3	A	3058	2996	13.96
4	A	3035	2974	7.96
5	A	2988	2927	25.51
6	A	2986	2925	7.14
7	A	2972	2911	17.63
8	A	1644	1611	248.90
9	A	1486	1455	17.84
10	A	1474	1445	14.70
11	A	1459	1430	7.35
12	A	1448	1419	7.61
13	A	1396	1368	16.29
14	A	1356	1329	0.97
15	A	1349	1322	8.55
16	A	1272	1246	3.43
17	A	1255	1230	5.10
18	A	1160	1137	1.71
19	A	1115	1093	3.53
20	A	1085	1063	13.32
21	A	972	952	25.67
22	A	920	901	21.69
23	A	894	875	2.86
24	A	793	777	79.85
25	A	751	735	142.95
26	A	551	540	29.02
27	A	435	427	17.18
28	A	359	352	4.58
29	A	282	276	2.66
30	A	239	234	1.56
31	A	192	188	0.59
32	A	90	88	0.83
33	A	58	57	0.46

Unscaled Zero Point Vibrational Energy (zpe) 22620.2 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 22161.0 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 LSDA/6-31G

A	B	C
0.23668	0.07073	0.05946

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.148	-0.948	0.183
C2	-1.789	0.442	-0.308
C3	-0.459	0.909	0.222
O4	0.540	-0.012	-0.297
N5	1.806	0.213	0.312
O6	2.636	-0.543	-0.140
H7	-3.125	-1.270	-0.215
H8	-2.203	-0.975	1.286
H9	-1.385	-1.676	-0.138
H10	-1.756	0.461	-1.413
H11	-2.555	1.177	0.005
H12	-0.215	1.932	-0.115
H13	-0.429	0.877	1.326

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5175	2.5108	2.8870	4.1229	4.8124	1.1027	1.1049	1.1029	2.1654	2.1713	3.4820	2.7554
C2	1.5175		1.5060	2.3730	3.6550	4.5365	2.1736	2.1726	2.1629	1.1057	1.1068	2.1765	2.1704
C3	2.5108	1.5060		1.4545	2.3711	3.4379	3.4708	2.7791	2.7693	2.1345	2.1237	1.1044	1.1055
O4	2.8870	2.3730	1.4545		1.4222	2.1678	3.8758	3.3105	2.5494	2.5968	3.3290	2.0933	2.0888
N5	4.1229	3.6550	2.3711	1.4222		1.2105	5.1756	4.2932	3.7348	3.9654	4.4762	2.6868	2.5423
O6	4.8124	4.5365	3.4379	2.1678	1.2105		5.8071	5.0638	4.1773	4.6819	5.4702	3.7752	3.6825
H7	1.1027	2.1736	3.4708	3.8758	5.1756	5.8071		1.7863	1.7885	2.5114	2.5228	4.3284	3.7752
H8	1.1049	2.1726	2.7791	3.3105	4.2932	5.0638	1.7863		1.7865	3.0902	2.5289	3.7903	2.5644
H9	1.1029	2.1629	2.7693	2.5494	3.7348	4.1773	1.7885	1.7865		2.5164	3.0873	3.7932	3.0941
H10	2.1654	1.1057	2.1345	2.5968	3.9654	4.6819	2.5114	3.0902	2.5164		1.7781	2.4952	3.0724
H11	2.1713	1.1068	2.1237	3.3290	4.4762	5.4702	2.5228	2.5289	3.0873	1.7781		2.4616	2.5209
H12	3.4820	2.1765	1.1044	2.0933	2.6868	3.7752	4.3284	3.7903	3.7932	2.4952	2.4616		1.7992
H13	2.7554	2.1704	1.1055	2.0888	2.5423	3.6825	3.7752	2.5644	3.0941	3.0724	2.5209	1.7992

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	112.290	C1	C2	H10	110.285
C1	C2	H11	110.690	C2	C1	H7	111.120
C2	C1	H8	110.911	C2	C1	H9	110.263
C2	C3	O4	106.550	C2	C3	H12	112.067
C2	C3	H13	111.502	C3	C2	H10	108.662
C3	C2	H11	107.766	C3	O4	N5	111.021
O4	C3	H12	109.019	O4	C3	H13	108.592
O4	N5	O6	110.603	H7	C1	H8	108.032
H7	C1	H9	108.372	H8	C1	H9	108.038
H10	C2	H11	106.961	H12	C3	H13	109.007

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.504
2	C	-0.307
3	C	-0.141
4	O	-0.326
5	N	0.220
6	O	-0.198
7	H	0.175
8	H	0.169
9	H	0.177
10	H	0.185
11	H	0.171
12	H	0.194
13	H	0.185

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

	x	y	z	Total
	2.501	-0.684	0.881	2.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.277	0.159	-0.864
y	0.159	-34.870	-1.204
z	-0.864	-1.204	-37.190

Traceless
	x	y	z
x	-2.247	0.159	-0.864
y	0.159	2.863	-1.204
z	-0.864	-1.204	-0.617

Polar
3z²-r²	-1.233
x²-y²	-3.407
xy	0.159
xz	-0.864
yz	-1.204

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

	x	y	z
x	9.639	-1.443	0.014
y	-1.443	6.660	0.023
z	0.014	0.023	5.725

<r²> (average value of r²) Å²

<r²>	191.546
(<r²>)^1/2	13.840

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

using model chemistry: LSDA/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: LSDA/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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