CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-323.350314
Energy at 298.15K	-323.359370
HF Energy	-323.350314
Nuclear repulsion energy	242.608318

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3010	31.94
2	A	3131	3001	46.60
3	A	3122	2993	24.29
4	A	3095	2967	15.69
5	A	3064	2937	29.41
6	A	3056	2930	31.65
7	A	3056	2929	10.59
8	A	1816	1741	261.59
9	A	1522	1458	11.56
10	A	1515	1452	11.87
11	A	1499	1437	3.02
12	A	1489	1427	3.68
13	A	1430	1371	8.95
14	A	1414	1356	9.59
15	A	1388	1331	1.04
16	A	1320	1265	6.07
17	A	1307	1253	9.06
18	A	1197	1148	9.37
19	A	1130	1084	13.21
20	A	1110	1064	26.70
21	A	1025	982	7.30
22	A	941	902	121.28
23	A	893	856	1.85
24	A	863	827	347.13
25	A	787	754	21.28
26	A	632	606	31.52
27	A	460	441	6.42
28	A	388	372	2.71
29	A	284	272	0.84
30	A	246	236	0.81
31	A	184	177	0.51
32	A	109	104	0.98
33	A	53	51	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23334.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 22366.0 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 PBE1PBE/6-311G*

A	B	C
0.25803	0.06848	0.05884

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.918	0.181
C2	-1.751	0.459	-0.311
C3	-0.403	0.892	0.222
O4	0.573	-0.028	-0.288
N5	1.788	0.204	0.310
O6	2.561	-0.555	-0.142
H7	-3.160	-1.188	-0.218
H8	-2.245	-0.944	1.273
H9	-1.466	-1.683	-0.132
H10	-1.718	0.478	-1.405
H11	-2.482	1.216	-0.006
H12	-0.139	1.898	-0.112
H13	-0.373	0.862	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5231	2.5356	2.9303	4.1253	4.7652	1.0926	1.0944	1.0916	2.1624	2.1630	3.4900	2.7781
C2	1.5231		1.5125	2.3747	3.6023	4.4328	2.1692	2.1726	2.1678	1.0949	1.0959	2.1704	2.1695
C3	2.5356	1.5125		1.4354	2.2985	3.3185	3.4810	2.8044	2.8075	2.1321	2.1164	1.0935	1.0943
O4	2.9303	2.3747	1.4354		1.3744	2.0616	3.9099	3.3489	2.6305	2.5984	3.3111	2.0616	2.0639
N5	4.1253	3.6023	2.2985	1.3744		1.1740	5.1677	4.3024	3.7879	3.9126	4.4000	2.6003	2.4725
O6	4.7652	4.4328	3.3185	2.0616	1.1740		5.7568	5.0248	4.1822	4.5792	5.3469	3.6480	3.5692
H7	1.0926	2.1692	3.4810	3.9099	5.1677	5.7568		1.7661	1.7672	2.5032	2.5063	4.3202	3.7843
H8	1.0944	2.1726	2.8044	3.3489	4.3024	5.0248	1.7661		1.7676	3.0776	2.5213	3.7993	2.6013
H9	1.0916	2.1678	2.8075	2.6305	3.7879	4.1822	1.7672	1.7676		2.5208	3.0741	3.8192	3.1248
H10	2.1624	1.0949	2.1321	2.5984	3.9126	4.5792	2.5032	3.0776	2.5208		1.7569	2.4859	3.0589
H11	2.1630	1.0959	2.1164	3.3111	4.4000	5.3469	2.5063	2.5213	3.0741	1.7569		2.4432	2.5141
H12	3.4900	2.1704	1.0935	2.0616	2.6003	3.6480	4.3202	3.7993	3.8192	2.4859	2.4432		1.7803
H13	2.7781	2.1695	1.0943	2.0639	2.4725	3.5692	3.7843	2.6013	3.1248	3.0589	2.5141	1.7803

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	113.297	C1	C2	H10	110.310
C1	C2	H11	110.293	C2	C1	H7	110.988
C2	C1	H8	111.147	C2	C1	H9	110.933
C2	C3	O4	107.303	C2	C3	H12	111.784
C2	C3	H13	111.661	C3	C2	H10	108.660
C3	C2	H11	107.384	C3	O4	N5	109.753
O4	C3	H12	108.461	O4	C3	H13	108.595
O4	N5	O6	107.734	H7	C1	H8	107.711
H7	C1	H9	108.004	H8	C1	H9	107.914
H10	C2	H11	106.636	H12	C3	H13	108.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.674
2	C	-0.455
3	C	-0.254
4	O	-0.258
5	N	0.205
6	O	-0.184
7	H	0.234
8	H	0.225
9	H	0.236
10	H	0.236
11	H	0.226
12	H	0.238
13	H	0.225

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

	x	y	z	Total
	2.360	-0.899	0.751	2.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.675	0.492	-0.648
y	0.492	-34.912	-0.809
z	-0.648	-0.809	-37.073

Traceless
	x	y	z
x	-2.683	0.492	-0.648
y	0.492	2.962	-0.809
z	-0.648	-0.809	-0.279

Polar
3z²-r²	-0.559
x²-y²	-3.763
xy	0.492
xz	-0.648
yz	-0.809

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

	x	y	z
x	9.148	-1.098	-0.007
y	-1.098	6.859	-0.038
z	-0.007	-0.038	5.988

<r²> (average value of r²) Å²

<r²>	193.269
(<r²>)^1/2	13.902

	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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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