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(2df,p)

	hartrees
Energy at 0K	-323.662359
Energy at 298.15K
HF Energy	-323.662359
Nuclear repulsion energy	233.924653

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3006	26.69
2	A'	3044	2938	40.60
3	A'	3036	2929	18.35
4	A'	3027	2921	13.28
5	A'	1755	1694	211.38
6	A'	1520	1466	10.28
7	A'	1505	1453	1.22
8	A'	1492	1440	2.18
9	A'	1419	1369	9.36
10	A'	1409	1360	10.77
11	A'	1332	1286	15.99
12	A'	1159	1118	5.11
13	A'	1071	1033	24.77
14	A'	1041	1005	3.49
15	A'	930	897	114.07
16	A'	848	818	390.43
17	A'	669	645	38.57
18	A'	388	374	0.03
19	A'	351	338	1.30
20	A'	154	148	0.37
21	A"	3107	2998	62.97
22	A"	3084	2976	7.84
23	A"	3064	2957	3.93
24	A"	1502	1449	5.72
25	A"	1316	1270	0.01
26	A"	1265	1220	0.34
27	A"	1186	1144	0.72
28	A"	893	861	1.05
29	A"	760	733	1.97
30	A"	238	230	0.01
31	A"	214	206	0.69
32	A"	98	95	1.20
33	A"	63i	61i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 22962.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22158.4 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/6-31G(2df,p)

A	B	C
0.72214	0.04506	0.04344

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.940	2.201	0.000
C2	-1.513	0.730	0.000
C3	0.000	0.579	0.000
O4	0.297	-0.831	0.000
N5	1.693	-1.033	0.000
O6	1.950	-2.180	0.000
H7	-3.030	2.289	0.000
H8	-1.563	2.726	0.884
H9	-1.563	2.726	-0.884
H10	-1.919	0.217	-0.879
H11	-1.919	0.217	0.879
H12	0.445	1.043	0.888
H13	0.445	1.043	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5313	2.5290	3.7675	4.8636	5.8591	1.0933	1.0954	1.0954	2.1702	2.1702	2.7959	2.7959
C2	1.5313		1.5209	2.3902	3.6590	4.5241	2.1750	2.1836	2.1836	1.0957	1.0957	2.1726	2.1726
C3	2.5290	1.5209		1.4402	2.3372	3.3786	3.4794	2.7997	2.7997	2.1416	2.1416	1.0963	1.0963
O4	3.7675	2.3902	1.4402		1.4106	2.1343	4.5609	4.1102	4.1102	2.6038	2.6038	2.0786	2.0786
N5	4.8636	3.6590	2.3372	1.4106		1.1761	5.7741	5.0513	5.0513	3.9218	3.9218	2.5796	2.5796
O6	5.8591	4.5241	3.3786	2.1343	1.1761		6.6917	6.0993	6.0993	4.6357	4.6357	3.6665	3.6665
H7	1.0933	2.1750	3.4794	4.5609	5.7741	6.6917		1.7672	1.7672	2.5104	2.5104	3.7967	3.7967
H8	1.0954	2.1836	2.7997	4.1102	5.0513	6.0993	1.7672		1.7687	3.0875	2.5347	2.6204	3.1635
H9	1.0954	2.1836	2.7997	4.1102	5.0513	6.0993	1.7672	1.7687		2.5347	3.0875	3.1635	2.6204
H10	2.1702	1.0957	2.1416	2.6038	3.9218	4.6357	2.5104	3.0875	2.5347		1.7573	3.0646	2.5042
H11	2.1702	1.0957	2.1416	2.6038	3.9218	4.6357	2.5104	2.5347	3.0875	1.7573		2.5042	3.0646
H12	2.7959	2.1726	1.0963	2.0786	2.5796	3.6665	3.7967	2.6204	3.1635	3.0646	2.5042		1.7761
H13	2.7959	2.1726	1.0963	2.0786	2.5796	3.6665	3.7967	3.1635	2.6204	2.5042	3.0646	1.7761

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	111.903	C1	C2	H10	110.303
C1	C2	H11	110.303	C2	C1	H7	110.826
C2	C1	H8	111.391	C2	C1	H9	111.391
C2	C3	O4	107.615	C2	C3	H12	111.187
C2	C3	H13	111.187	C3	C2	H10	108.776
C3	C2	H11	108.776	C3	O4	N5	110.126
O4	C3	H12	109.312	O4	C3	H13	109.312
O4	N5	O6	110.868	H7	C1	H8	107.689
H7	C1	H9	107.689	H8	C1	H9	107.676
H10	C2	H11	106.618	H12	C3	H13	108.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.385
2	C	-0.190
3	C	-0.029
4	O	-0.241
5	N	0.205
6	O	-0.191
7	H	0.124
8	H	0.121
9	H	0.121
10	H	0.116
11	H	0.116
12	H	0.115
13	H	0.115

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

	x	y	z	Total
	-1.430	2.295	0.000	2.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.461	1.548	0.000
y	1.548	-38.824	0.000
z	0.000	0.000	-34.405

Traceless
	x	y	z
x	-0.847	1.548	0.000
y	1.548	-2.891	0.000
z	0.000	0.000	3.737

Polar
3z²-r²	7.475
x²-y²	1.363
xy	1.548
xz	0.000
yz	0.000

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

	x	y	z
x	8.324	-2.195	0.000
y	-2.195	8.434	0.000
z	0.000	0.000	5.756

<r²> (average value of r²) Å²

<r²>	244.739
(<r²>)^1/2	15.644

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-323.664128
Energy at 298.15K	-323.673116
HF Energy	-323.664128
Nuclear repulsion energy	240.665360

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3009	27.12
2	A	3107	2999	37.00
3	A	3087	2979	22.76
4	A	3068	2960	14.44
5	A	3039	2932	15.52
6	A	3037	2930	40.90
7	A	3030	2924	9.84
8	A	1763	1701	230.47
9	A	1507	1454	5.06
10	A	1500	1448	6.34
11	A	1487	1435	1.96
12	A	1477	1426	1.32
13	A	1418	1368	7.95
14	A	1396	1348	11.44
15	A	1381	1333	2.96
16	A	1303	1258	1.79
17	A	1288	1243	9.24
18	A	1187	1146	7.58
19	A	1116	1077	7.07
20	A	1080	1042	20.00
21	A	1005	969	6.49
22	A	931	899	71.23
23	A	873	842	5.95
24	A	835	805	325.46
25	A	778	751	42.68
26	A	612	591	35.78
27	A	450	434	7.22
28	A	380	366	2.44
29	A	283	273	0.75
30	A	239	231	0.78
31	A	183	176	0.31
32	A	108	104	0.77
33	A	56	54	0.01

Unscaled Zero Point Vibrational Energy (zpe) 23059.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22252.7 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/6-31G(2df,p)

A	B	C
0.25799	0.06654	0.05751

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.208	-0.920	0.181
C2	-1.764	0.461	-0.313
C3	-0.406	0.893	0.223
O4	0.580	-0.028	-0.291
N5	1.805	0.202	0.315
O6	2.588	-0.557	-0.143
H7	-3.192	-1.181	-0.219
H8	-2.275	-0.944	1.275
H9	-1.500	-1.692	-0.129
H10	-1.730	0.480	-1.408
H11	-2.491	1.224	-0.009
H12	-0.144	1.904	-0.107
H13	-0.377	0.864	1.318

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5328	2.5567	2.9654	4.1688	4.8203	1.0937	1.0955	1.0928	2.1711	2.1705	3.5092	2.7974
C2	1.5328		1.5228	2.3948	3.6325	4.4723	2.1781	2.1808	2.1776	1.0959	1.0966	2.1785	2.1784
C3	2.5567	1.5228		1.4439	2.3174	3.3461	3.5013	2.8236	2.8295	2.1419	2.1241	1.0949	1.0955
O4	2.9654	2.3948	1.4439		1.3851	2.0810	3.9451	3.3825	2.6692	2.6163	3.3286	2.0712	2.0738
N5	4.1688	3.6325	2.3174	1.3851		1.1829	5.2118	4.3448	3.8351	3.9422	4.4272	2.6210	2.4908
O6	4.8203	4.4723	3.3461	2.0810	1.1829		5.8136	5.0796	4.2424	4.6173	5.3834	3.6767	3.5975
H7	1.0937	2.1781	3.5013	3.9451	5.2118	5.8136		1.7684	1.7698	2.5115	2.5133	4.3375	3.8032
H8	1.0955	2.1808	2.8236	3.3825	4.3448	5.0796	1.7684		1.7693	3.0855	2.5282	3.8152	2.6211
H9	1.0928	2.1776	2.8295	2.6692	3.8351	4.2424	1.7698	1.7693		2.5312	3.0822	3.8431	3.1445
H10	2.1711	1.0959	2.1419	2.6163	3.9422	4.6173	2.5115	3.0855	2.5312		1.7581	2.4974	3.0678
H11	2.1705	1.0966	2.1241	3.3286	4.4272	5.3834	2.5133	2.5282	3.0822	1.7581		2.4453	2.5217
H12	3.5092	2.1785	1.0949	2.0712	2.6210	3.6767	4.3375	3.8152	3.8431	2.4974	2.4453		1.7794
H13	2.7974	2.1784	1.0955	2.0738	2.4908	3.5975	3.8032	2.6211	3.1445	3.0678	2.5217	1.7794

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	113.596	C1	C2	H10	110.258
C1	C2	H11	110.175	C2	C1	H7	110.948
C2	C1	H8	111.053	C2	C1	H9	110.957
C2	C3	O4	107.626	C2	C3	H12	111.617
C2	C3	H13	111.572	C3	C2	H10	108.662
C3	C2	H11	107.254	C3	O4	N5	109.984
O4	C3	H12	108.554	O4	C3	H13	108.724
O4	N5	O6	108.008	H7	C1	H8	107.761
H7	C1	H9	108.079	H8	C1	H9	107.905
H10	C2	H11	106.617	H12	C3	H13	108.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	-0.179
3	C	-0.056
4	O	-0.230
5	N	0.206
6	O	-0.186
7	H	0.119
8	H	0.118
9	H	0.131
10	H	0.115
11	H	0.104
12	H	0.116
13	H	0.116

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

	x	y	z	Total
	2.245	-0.819	0.637	2.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.075	0.441	-0.529
y	0.441	-34.539	-0.716
z	-0.529	-0.716	-36.438

Traceless
	x	y	z
x	-2.586	0.441	-0.529
y	0.441	2.717	-0.716
z	-0.529	-0.716	-0.131

Polar
3z²-r²	-0.262
x²-y²	-3.536
xy	0.441
xz	-0.529
yz	-0.716

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

	x	y	z
x	9.334	-1.024	-0.034
y	-1.024	6.928	-0.008
z	-0.034	-0.008	5.996

<r²> (average value of r²) Å²

<r²>	196.722
(<r²>)^1/2	14.026

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

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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