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/cc-pVDZ

	hartrees
Energy at 0K	-323.655955
Energy at 298.15K
HF Energy	-323.655955
Nuclear repulsion energy	233.266553

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3018	27.48
2	A'	3039	2948	31.17
3	A'	3029	2938	31.34
4	A'	3018	2928	17.91
5	A'	1773	1720	236.19
6	A'	1493	1448	9.89
7	A'	1481	1436	1.19
8	A'	1467	1423	1.99
9	A'	1402	1360	0.22
10	A'	1401	1359	19.09
11	A'	1317	1277	17.52
12	A'	1156	1121	5.09
13	A'	1073	1041	26.80
14	A'	1046	1015	7.70
15	A'	928	900	85.46
16	A'	832	807	402.39
17	A'	651	632	61.21
18	A'	383	372	0.33
19	A'	349	339	2.13
20	A'	153	148	0.34
21	A"	3102	3009	67.15
22	A"	3079	2987	9.46
23	A"	3059	2967	6.56
24	A"	1473	1428	6.49
25	A"	1305	1266	0.05
26	A"	1250	1213	0.45
27	A"	1169	1134	0.76
28	A"	888	862	1.19
29	A"	765	742	2.47
30	A"	244	236	0.00
31	A"	212	206	0.64
32	A"	99	96	1.39
33	A"	67i	65i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 22840.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 22154.8 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 B3LYP/cc-pVDZ

A	B	C
0.71647	0.04486	0.04326

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.929	2.215	0.000
C2	-1.511	0.743	0.000
C3	0.000	0.578	0.000
O4	0.286	-0.836	0.000
N5	1.695	-1.045	0.000
O6	1.944	-2.194	0.000
H7	-3.025	2.314	0.000
H8	-1.547	2.744	0.890
H9	-1.547	2.744	-0.890
H10	-1.924	0.227	-0.884
H11	-1.924	0.227	0.884
H12	0.451	1.043	0.894
H13	0.451	1.043	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5303	2.5300	3.7701	4.8743	5.8687	1.1008	1.1032	1.1032	2.1757	2.1757	2.7997	2.7997
C2	1.5303		1.5204	2.3924	3.6710	4.5351	2.1813	2.1900	2.1900	1.1034	1.1034	2.1775	2.1775
C3	2.5300	1.5204		1.4420	2.3465	3.3858	3.4877	2.8065	2.8065	2.1459	2.1459	1.1041	1.1041
O4	3.7701	2.3924	1.4420		1.4239	2.1434	4.5698	4.1186	4.1186	2.6068	2.6068	2.0866	2.0866
N5	4.8743	3.6710	2.3465	1.4239		1.1759	5.7929	5.0651	5.0651	3.9362	3.9362	2.5892	2.5892
O6	5.8687	4.5351	3.3858	2.1434	1.1759		6.7092	6.1124	6.1124	4.6480	4.6480	3.6749	3.6749
H7	1.1008	2.1813	3.4877	4.5698	5.7929	6.7092		1.7781	1.7781	2.5194	2.5194	3.8079	3.8079
H8	1.1032	2.1900	2.8065	4.1186	5.0651	6.1124	1.7781		1.7803	3.1018	2.5443	2.6242	3.1733
H9	1.1032	2.1900	2.8065	4.1186	5.0651	6.1124	1.7781	1.7803		2.5443	3.1018	3.1733	2.6242
H10	2.1757	1.1034	2.1459	2.6068	3.9362	4.6480	2.5194	3.1018	2.5443		1.7681	3.0769	2.5112
H11	2.1757	1.1034	2.1459	2.6068	3.9362	4.6480	2.5194	2.5443	3.1018	1.7681		2.5112	3.0769
H12	2.7997	2.1775	1.1041	2.0866	2.5892	3.6749	3.8079	2.6242	3.1733	3.0769	2.5112		1.7879
H13	2.7997	2.1775	1.1041	2.0866	2.5892	3.6749	3.8079	3.1733	2.6242	2.5112	3.0769	1.7879

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	112.058	C1	C2	H10	110.352
C1	C2	H11	110.352	C2	C1	H7	110.947
C2	C1	H8	111.494	C2	C1	H9	111.494
C2	C3	O4	107.692	C2	C3	H12	111.140
C2	C3	H13	111.140	C3	C2	H10	108.704
C3	C2	H11	108.704	C3	O4	N5	109.922
O4	C3	H12	109.361	O4	C3	H13	109.361
O4	N5	O6	110.703	H7	C1	H8	107.562
H7	C1	H9	107.562	H8	C1	H9	107.585
H10	C2	H11	106.493	H12	C3	H13	108.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.032
2	C	-0.051
3	C	0.167
4	O	-0.260
5	N	0.152
6	O	-0.135
7	H	0.025
8	H	0.024
9	H	0.024
10	H	0.023
11	H	0.023
12	H	0.020
13	H	0.020

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

	x	y	z	Total
	-1.212	2.252	0.000	2.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.448	1.385	0.000
y	1.385	-39.246	0.000
z	0.000	0.000	-34.678

Traceless
	x	y	z
x	-0.487	1.385	0.000
y	1.385	-3.183	0.000
z	0.000	0.000	3.669

Polar
3z²-r²	7.338
x²-y²	1.797
xy	1.385
xz	0.000
yz	0.000

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

	x	y	z
x	8.249	-2.252	0.000
y	-2.252	8.506	0.000
z	0.000	0.000	5.590

<r²> (average value of r²) Å²

<r²>	245.891
(<r²>)^1/2	15.681

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-323.658195
Energy at 298.15K	-323.667177
HF Energy	-323.658195
Nuclear repulsion energy	240.023387

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3021	26.30
2	A	3104	3011	38.83
3	A	3086	2993	26.52
4	A	3064	2972	17.74
5	A	3033	2942	13.72
6	A	3031	2940	44.93
7	A	3025	2934	12.57
8	A	1782	1729	255.03
9	A	1479	1435	5.68
10	A	1471	1427	8.05
11	A	1459	1415	0.97
12	A	1451	1407	1.88
13	A	1403	1360	7.69
14	A	1387	1346	10.71
15	A	1367	1326	5.18
16	A	1294	1256	1.40
17	A	1275	1237	9.52
18	A	1175	1140	7.52
19	A	1109	1076	6.29
20	A	1085	1053	23.53
21	A	1003	973	10.44
22	A	928	900	60.03
23	A	878	851	3.27
24	A	822	798	288.77
25	A	773	750	79.67
26	A	597	579	52.29
27	A	447	433	11.74
28	A	378	367	1.95
29	A	285	277	0.98
30	A	241	234	0.93
31	A	183	177	0.55
32	A	108	105	0.99
33	A	58	56	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22947.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 22259.1 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/cc-pVDZ

A	B	C
0.25629	0.06635	0.05733

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.210	-0.921	0.181
C2	-1.767	0.461	-0.312
C3	-0.408	0.894	0.222
O4	0.580	-0.029	-0.293
N5	1.808	0.203	0.316
O6	2.592	-0.556	-0.143
H7	-3.199	-1.186	-0.223
H8	-2.278	-0.946	1.282
H9	-1.493	-1.696	-0.131
H10	-1.734	0.481	-1.414
H11	-2.499	1.229	-0.004
H12	-0.146	1.911	-0.112
H13	-0.378	0.865	1.325

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5329	2.5574	2.9669	4.1742	4.8268	1.1014	1.1033	1.1006	2.1766	2.1767	3.5161	2.8020
C2	1.5329		1.5229	2.3979	3.6390	4.4799	2.1848	2.1870	2.1820	1.1034	1.1042	2.1838	2.1841
C3	2.5574	1.5229		1.4465	2.3229	3.3521	3.5093	2.8293	2.8298	2.1466	2.1302	1.1023	1.1030
O4	2.9669	2.3979	1.4465		1.3900	2.0857	3.9531	3.3895	2.6651	2.6216	3.3388	2.0791	2.0812
N5	4.1742	3.6390	2.3229	1.3900		1.1840	5.2243	4.3531	3.8347	3.9518	4.4393	2.6300	2.4965
O6	4.8268	4.4799	3.3521	2.0857	1.1840		5.8264	5.0893	4.2417	4.6272	5.3973	3.6858	3.6045
H7	1.1014	2.1848	3.5093	3.9531	5.2243	5.8264		1.7811	1.7828	2.5190	2.5235	4.3504	3.8160
H8	1.1033	2.1870	2.8293	3.3895	4.3531	5.0893	1.7811		1.7818	3.0991	2.5363	3.8278	2.6253
H9	1.1006	2.1820	2.8298	2.6651	3.8347	4.2417	1.7828	1.7818		2.5381	3.0950	3.8501	3.1496
H10	2.1766	1.1034	2.1466	2.6216	3.9518	4.6272	2.5190	3.0991	2.5381		1.7705	2.5026	3.0804
H11	2.1767	1.1042	2.1302	3.3388	4.4393	5.3973	2.5235	2.5363	3.0950	1.7705		2.4527	2.5295
H12	3.5161	2.1838	1.1023	2.0791	2.6300	3.6858	4.3504	3.8278	3.8501	2.5026	2.4527		1.7920
H13	2.8020	2.1841	1.1030	2.0812	2.4965	3.6045	3.8160	2.6253	3.1496	3.0804	2.5295	1.7920

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	113.626	C1	C2	H10	110.239
C1	C2	H11	110.201	C2	C1	H7	111.009
C2	C1	H8	111.075	C2	C1	H9	110.835
C2	C3	O4	107.684	C2	C3	H12	111.569
C2	C3	H13	111.555	C3	C2	H10	108.578
C3	C2	H11	107.280	C3	O4	N5	109.936
O4	C3	H12	108.562	O4	C3	H13	108.684
O4	N5	O6	107.977	H7	C1	H8	107.773
H7	C1	H9	108.115	H8	C1	H9	107.897
H10	C2	H11	106.639	H12	C3	H13	108.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.026
2	C	-0.047
3	C	0.157
4	O	-0.248
5	N	0.150
6	O	-0.129
7	H	0.021
8	H	0.021
9	H	0.027
10	H	0.024
11	H	0.012
12	H	0.024
13	H	0.015

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

	x	y	z	Total
	2.094	-0.759	0.732	2.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.185	0.418	-0.682
y	0.418	-34.842	-0.734
z	-0.682	-0.734	-36.860

Traceless
	x	y	z
x	-2.334	0.418	-0.682
y	0.418	2.680	-0.734
z	-0.682	-0.734	-0.346

Polar
3z²-r²	-0.692
x²-y²	-3.342
xy	0.418
xz	-0.682
yz	-0.734

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

	x	y	z
x	9.313	-1.136	-0.004
y	-1.136	6.861	-0.036
z	-0.004	-0.036	5.940

<r²> (average value of r²) Å²

<r²>	197.512
(<r²>)^1/2	14.054

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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