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 B1B95/6-31G*

	hartrees
Energy at 0K	-323.496762
Energy at 298.15K
HF Energy	-323.496762
Nuclear repulsion energy	235.345570

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3008	24.79
2	A'	3093	2936	35.68
3	A'	3080	2923	30.38
4	A'	3077	2921	4.72
5	A'	1806	1715	212.49
6	A'	1547	1468	12.53
7	A'	1535	1457	1.57
8	A'	1522	1445	1.81
9	A'	1444	1370	1.48
10	A'	1436	1363	22.03
11	A'	1343	1275	12.12
12	A'	1181	1121	6.50
13	A'	1105	1049	35.68
14	A'	1072	1017	3.47
15	A'	954	906	284.73
16	A'	905	859	257.06
17	A'	690	655	15.22
18	A'	396	376	0.30
19	A'	352	334	0.60
20	A'	155	147	0.49
21	A"	3159	2999	62.65
22	A"	3140	2980	6.28
23	A"	3121	2963	4.70
24	A"	1532	1454	8.55
25	A"	1333	1266	0.00
26	A"	1281	1216	0.29
27	A"	1197	1136	0.67
28	A"	901	856	1.47
29	A"	766	727	2.55
30	A"	241	228	0.01
31	A"	217	206	0.70
32	A"	100	95	1.61
33	A"	64i	61i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23390.6 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 22204.7 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 B1B95/6-31G*

A	B	C
0.72770	0.04573	0.04408

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.940	2.173	0.000
C2	-1.506	0.714	0.000
C3	0.000	0.578	0.000
O4	0.306	-0.822	0.000
N5	1.682	-1.011	0.000
O6	1.944	-2.160	0.000
H7	-3.028	2.255	0.000
H8	-1.568	2.700	0.883
H9	-1.568	2.700	-0.883
H10	-1.906	0.198	-0.878
H11	-1.906	0.198	0.878
H12	0.440	1.044	0.887
H13	0.440	1.044	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5220	2.5110	3.7432	4.8220	5.8186	1.0916	1.0936	1.0936	2.1616	2.1616	2.7789	2.7789
C2	1.5220		1.5122	2.3753	3.6245	4.4903	2.1661	2.1742	2.1742	1.0938	1.0938	2.1637	2.1637
C3	2.5110	1.5122		1.4334	2.3139	3.3581	3.4614	2.7817	2.7817	2.1324	2.1324	1.0941	1.0941
O4	3.7432	2.3753	1.4334		1.3889	2.1152	4.5369	4.0857	4.0857	2.5885	2.5885	2.0706	2.0706
N5	4.8220	3.6245	2.3139	1.3889		1.1782	5.7315	5.0108	5.0108	3.8860	3.8860	2.5599	2.5599
O6	5.8186	4.4903	3.3581	2.1152	1.1782		6.6495	6.0604	6.0604	4.5990	4.5990	3.6489	3.6489
H7	1.0916	2.1661	3.4614	4.5369	5.7315	6.6495		1.7638	1.7638	2.5025	2.5025	3.7788	3.7788
H8	1.0936	2.1742	2.7817	4.0857	5.0108	6.0604	1.7638		1.7662	3.0781	2.5248	2.6021	3.1470
H9	1.0936	2.1742	2.7817	4.0857	5.0108	6.0604	1.7638	1.7662		2.5248	3.0781	3.1470	2.6021
H10	2.1616	1.0938	2.1324	2.5885	3.8860	4.5990	2.5025	3.0781	2.5248		1.7551	3.0547	2.4936
H11	2.1616	1.0938	2.1324	2.5885	3.8860	4.5990	2.5025	2.5248	3.0781	1.7551		2.4936	3.0547
H12	2.7789	2.1637	1.0941	2.0706	2.5599	3.6489	3.7788	2.6021	3.1470	3.0547	2.4936		1.7739
H13	2.7789	2.1637	1.0941	2.0706	2.5599	3.6489	3.7788	3.1470	2.6021	2.4936	3.0547	1.7739

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	111.699	C1	C2	H10	110.385
C1	C2	H11	110.385	C2	C1	H7	110.869
C2	C1	H8	111.403	C2	C1	H9	111.403
C2	C3	O4	107.458	C2	C3	H12	111.229
C2	C3	H13	111.229	C3	C2	H10	108.761
C3	C2	H11	108.761	C3	O4	N5	110.133
O4	C3	H12	109.285	O4	C3	H13	109.285
O4	N5	O6	110.704	H7	C1	H8	107.636
H7	C1	H9	107.636	H8	C1	H9	107.713
H10	C2	H11	106.700	H12	C3	H13	108.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	C	-0.328
3	C	-0.055
4	O	-0.376
5	N	0.304
6	O	-0.258
7	H	0.177
8	H	0.168
9	H	0.168
10	H	0.180
11	H	0.180
12	H	0.172
13	H	0.172

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

	x	y	z	Total
	-1.511	2.517	0.000	2.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.458	1.720	0.000
y	1.720	-39.016	0.000
z	0.000	0.000	-34.323

Traceless
	x	y	z
x	-0.788	1.720	0.000
y	1.720	-3.126	0.000
z	0.000	0.000	3.914

Polar
3z²-r²	7.828
x²-y²	1.559
xy	1.720
xz	0.000
yz	0.000

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

	x	y	z
x	7.796	-2.066	0.000
y	-2.066	7.975	0.000
z	0.000	0.000	5.410

<r²> (average value of r²) Å²

<r²>	241.637
(<r²>)^1/2	15.545

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-323.498811
Energy at 298.15K	-323.507797
HF Energy	-323.498811
Nuclear repulsion energy	243.315275

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3008	26.02
2	A	3160	3000	37.30
3	A	3151	2991	20.01
4	A	3124	2966	12.89
5	A	3088	2931	27.46
6	A	3082	2925	25.06
7	A	3080	2924	10.18
8	A	1814	1722	228.20
9	A	1538	1460	9.82
10	A	1529	1452	7.55
11	A	1510	1433	1.17
12	A	1505	1429	2.95
13	A	1447	1373	6.34
14	A	1420	1348	11.49
15	A	1396	1325	2.31
16	A	1320	1253	6.35
17	A	1305	1239	10.16
18	A	1200	1139	9.67
19	A	1135	1077	12.60
20	A	1113	1057	30.65
21	A	1026	974	7.80
22	A	948	900	164.17
23	A	895	849	7.96
24	A	880	835	276.46
25	A	795	755	10.07
26	A	637	604	16.53
27	A	461	438	4.47
28	A	384	365	3.45
29	A	286	272	0.59
30	A	254	241	0.75
31	A	186	177	0.36
32	A	98	93	0.70
33	A	28	26	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23480.4 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 22290.0 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 B1B95/6-31G*

A	B	C
0.24901	0.07106	0.06016

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.166	-0.923	0.183
C2	-1.751	0.456	-0.312
C3	-0.406	0.897	0.220
O4	0.569	-0.026	-0.288
N5	1.784	0.209	0.315
O6	2.555	-0.558	-0.145
H7	-3.145	-1.200	-0.214
H8	-2.228	-0.945	1.275
H9	-1.445	-1.680	-0.130
H10	-1.718	0.472	-1.405
H11	-2.486	1.208	-0.007
H12	-0.146	1.903	-0.119
H13	-0.377	0.872	1.312

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5225	2.5326	2.9172	4.1113	4.7472	1.0920	1.0937	1.0914	2.1608	2.1627	3.4870	2.7748
C2	1.5225		1.5128	2.3705	3.5988	4.4276	2.1668	2.1697	2.1653	1.0939	1.0948	2.1701	2.1683
C3	2.5326	1.5128		1.4357	2.2969	3.3190	3.4775	2.7980	2.8008	2.1316	2.1159	1.0927	1.0934
O4	2.9172	2.3705	1.4357		1.3759	2.0607	3.8964	3.3337	2.6112	2.5940	3.3075	2.0648	2.0649
N5	4.1113	3.5988	2.2969	1.3759		1.1807	5.1537	4.2838	3.7674	3.9102	4.3970	2.6041	2.4704
O6	4.7472	4.4276	3.3190	2.0607	1.1807		5.7371	5.0048	4.1552	4.5728	5.3435	3.6542	3.5727
H7	1.0920	2.1668	3.4775	3.8964	5.1537	5.7371		1.7668	1.7682	2.5006	2.5051	4.3169	3.7800
H8	1.0937	2.1697	2.7980	3.3337	4.2838	5.0048	1.7668		1.7680	3.0741	2.5185	3.7934	2.5945
H9	1.0914	2.1653	2.8008	2.6112	3.7674	4.1552	1.7682	1.7680		2.5163	3.0720	3.8114	3.1200
H10	2.1608	1.0939	2.1316	2.5940	3.9102	4.5728	2.5006	3.0741	2.5163		1.7571	2.4849	3.0569
H11	2.1627	1.0948	2.1159	3.3075	4.3970	5.3435	2.5051	2.5185	3.0720	1.7571		2.4440	2.5105
H12	3.4870	2.1701	1.0927	2.0648	2.6041	3.6542	4.3169	3.7934	3.8114	2.4849	2.4440		1.7789
H13	2.7748	2.1683	1.0934	2.0649	2.4704	3.5727	3.7800	2.5945	3.1200	3.0569	2.5105	1.7789

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	113.100	C1	C2	H10	110.279
C1	C2	H11	110.378	C2	C1	H7	110.873
C2	C1	H8	111.002	C2	C1	H9	110.790
C2	C3	O4	106.993	C2	C3	H12	111.779
C2	C3	H13	111.592	C3	C2	H10	108.650
C3	C2	H11	107.387	C3	O4	N5	109.535
O4	C3	H12	108.745	O4	C3	H13	108.709
O4	N5	O6	107.172	H7	C1	H8	107.872
H7	C1	H9	108.162	H8	C1	H9	108.019
H10	C2	H11	106.807	H12	C3	H13	108.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.501
2	C	-0.316
3	C	-0.084
4	O	-0.354
5	N	0.294
6	O	-0.254
7	H	0.172
8	H	0.166
9	H	0.177
10	H	0.178
11	H	0.166
12	H	0.180
13	H	0.176

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

	x	y	z	Total
	2.470	-0.873	0.724	2.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.159	0.424	-0.678
y	0.424	-34.410	-0.945
z	-0.678	-0.945	-36.336

Traceless
	x	y	z
x	-2.786	0.424	-0.678
y	0.424	2.838	-0.945
z	-0.678	-0.945	-0.052

Polar
3z²-r²	-0.104
x²-y²	-3.749
xy	0.424
xz	-0.678
yz	-0.945

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

	x	y	z
x	8.709	-1.094	0.026
y	-1.094	6.548	-0.012
z	0.026	-0.012	5.651

<r²> (average value of r²) Å²

<r²>	189.341
(<r²>)^1/2	13.760

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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