CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-323.155900
Energy at 298.15K	-323.164860
HF Energy	-323.155900
Nuclear repulsion energy	238.656133

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3028	25.65
2	A	3159	3020	34.18
3	A	3154	3015	21.03
4	A	3119	2982	10.58
5	A	3082	2946	21.68
6	A	3069	2934	12.10
7	A	3068	2933	26.63
8	A	1676	1602	221.63
9	A	1552	1483	13.09
10	A	1544	1476	11.20
11	A	1528	1460	8.06
12	A	1526	1458	1.74
13	A	1461	1396	10.03
14	A	1419	1356	7.64
15	A	1414	1352	7.88
16	A	1330	1271	1.77
17	A	1306	1248	6.73
18	A	1207	1154	4.64
19	A	1142	1092	3.99
20	A	1112	1063	16.05
21	A	996	952	39.84
22	A	956	914	30.03
23	A	899	860	2.87
24	A	818	782	95.41
25	A	781	747	256.13
26	A	589	563	30.51
27	A	452	432	11.64
28	A	364	348	2.95
29	A	281	268	1.68
30	A	238	227	1.34
31	A	180	173	0.68
32	A	104	100	1.52
33	A	57	55	0.20

Unscaled Zero Point Vibrational Energy (zpe) 23375.0 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 22344.2 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 PBE1PBE/6-31G

A	B	C
0.24941	0.06652	0.05717

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.195	-0.940	0.183
C2	-1.789	0.447	-0.317
C3	-0.448	0.910	0.224
O4	0.565	-0.013	-0.285
N5	1.825	0.209	0.311
O6	2.639	-0.554	-0.144
H7	-3.169	-1.232	-0.222
H8	-2.268	-0.958	1.277
H9	-1.460	-1.691	-0.121
H10	-1.748	0.456	-1.413
H11	-2.540	1.192	-0.021
H12	-0.201	1.921	-0.115
H13	-0.426	0.888	1.319

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5287	2.5447	2.9488	4.1834	4.8611	1.0947	1.0965	1.0938	2.1669	2.1688	3.4999	2.7858
C2	1.5287		1.5188	2.3989	3.6767	4.5438	2.1748	2.1782	2.1713	1.0967	1.0982	2.1765	2.1751
C3	2.5447	1.5188		1.4618	2.3806	3.4368	3.4916	2.8126	2.8118	2.1392	2.1254	1.0946	1.0954
O4	2.9488	2.3989	1.4618		1.4120	2.1487	3.9283	3.3699	2.6347	2.6158	3.3409	2.0874	2.0892
N5	4.1834	3.6767	2.3806	1.4120		1.2052	5.2255	4.3644	3.8197	3.9755	4.4872	2.6871	2.5579
O6	4.8611	4.5438	3.4368	2.1487	1.2052		5.8485	5.1248	4.2544	4.6778	5.4674	3.7680	3.6898
H7	1.0947	2.1748	3.4916	3.9283	5.2255	5.8485		1.7709	1.7723	2.5071	2.5118	4.3314	3.7940
H8	1.0965	2.1782	2.8126	3.3699	4.3644	5.1248	1.7709		1.7726	3.0834	2.5267	3.8078	2.6082
H9	1.0938	2.1713	2.8118	2.6347	3.8197	4.2544	1.7723	1.7726		2.5220	3.0795	3.8249	3.1290
H10	2.1669	1.0967	2.1392	2.6158	3.9755	4.6778	2.5071	3.0834	2.5220		1.7618	2.4949	3.0657
H11	2.1688	1.0982	2.1254	3.3409	4.4872	5.4674	2.5118	2.5267	3.0795	1.7618		2.4518	2.5221
H12	3.4999	2.1765	1.0946	2.0874	2.6871	3.7680	4.3314	3.8078	3.8249	2.4949	2.4518		1.7816
H13	2.7858	2.1751	1.0954	2.0892	2.5579	3.6898	3.7940	2.6082	3.1290	3.0657	2.5221	1.7816

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	113.236	C1	C2	H10	110.165
C1	C2	H11	110.227	C2	C1	H7	110.914
C2	C1	H8	111.069	C2	C1	H9	110.685
C2	C3	O4	107.174	C2	C3	H12	111.752
C2	C3	H13	111.587	C3	C2	H10	108.673
C3	C2	H11	107.521	C3	O4	N5	111.853
O4	C3	H12	108.625	O4	C3	H13	108.728
O4	N5	O6	110.113	H7	C1	H8	107.837
H7	C1	H9	108.161	H8	C1	H9	108.052
H10	C2	H11	106.779	H12	C3	H13	108.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.498
2	C	-0.325
3	C	-0.096
4	O	-0.405
5	N	0.297
6	O	-0.243
7	H	0.174
8	H	0.167
9	H	0.182
10	H	0.189
11	H	0.172
12	H	0.197
13	H	0.189

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

	x	y	z	Total
	2.674	-0.877	1.051	3.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.985	0.443	-0.989
y	0.443	-34.649	-1.089
z	-0.989	-1.089	-37.269

Traceless
	x	y	z
x	-3.026	0.443	-0.989
y	0.443	3.478	-1.089
z	-0.989	-1.089	-0.452

Polar
3z²-r²	-0.903
x²-y²	-4.336
xy	0.443
xz	-0.989
yz	-1.089

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

	x	y	z
x	9.082	-1.351	0.040
y	-1.351	6.315	-0.003
z	0.040	-0.003	5.551

<r²> (average value of r²) Å²

<r²>	198.010
(<r²>)^1/2	14.072

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

using model chemistry: PBE1PBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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