CCCBDB calculation results Page

using model chemistry: PBE1PBE/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-323.324104
Energy at 298.15K	-323.333146
HF Energy	-323.324104
Nuclear repulsion energy	242.184623

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3027	24.02
2	A	3140	3019	35.17
3	A	3133	3013	16.08
4	A	3106	2986	11.66
5	A	3069	2951	28.43
6	A	3060	2943	17.38
7	A	3056	2939	17.67
8	A	1788	1719	255.48
9	A	1477	1420	7.94
10	A	1473	1417	11.05
11	A	1462	1405	3.13
12	A	1453	1397	2.54
13	A	1399	1345	6.57
14	A	1389	1336	7.02
15	A	1359	1307	0.72
16	A	1296	1246	7.56
17	A	1280	1231	10.90
18	A	1181	1135	12.07
19	A	1117	1074	3.80
20	A	1107	1065	29.04
21	A	1014	975	5.52
22	A	930	895	166.01
23	A	892	857	11.78
24	A	863	830	316.54
25	A	779	749	10.35
26	A	637	612	17.62
27	A	458	440	4.70
28	A	387	372	3.67
29	A	286	275	0.66
30	A	237	228	0.52
31	A	184	177	0.43
32	A	107	102	0.82
33	A	51	49	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23157.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 22268.3 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/aug-cc-pVDZ

A	B	C
0.25615	0.06838	0.05869

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.201	-0.911	0.181
C2	-1.752	0.459	-0.315
C3	-0.402	0.886	0.224
O4	0.580	-0.034	-0.287
N5	1.792	0.202	0.312
O6	2.576	-0.552	-0.142
H7	-3.191	-1.164	-0.219
H8	-2.267	-0.929	1.279
H9	-1.498	-1.693	-0.131
H10	-1.715	0.475	-1.414
H11	-2.477	1.228	-0.011
H12	-0.135	1.898	-0.112
H13	-0.375	0.852	1.322

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5248	2.5433	2.9537	4.1476	4.8017	1.0976	1.0994	1.0970	2.1685	2.1655	3.4989	2.7830
C2	1.5248		1.5149	2.3839	3.6083	4.4478	2.1713	2.1753	2.1747	1.0996	1.1001	2.1737	2.1753
C3	2.5433	1.5149		1.4403	2.3002	3.3276	3.4898	2.8080	2.8249	2.1393	2.1154	1.0985	1.0992
O4	2.9537	2.3839	1.4403		1.3727	2.0670	3.9377	3.3702	2.6636	2.6074	3.3190	2.0678	2.0711
N5	4.1476	3.6083	2.3002	1.3727		1.1790	5.1945	4.3229	3.8227	3.9188	4.4022	2.6018	2.4777
O6	4.8017	4.4478	3.3276	2.0670	1.1790		5.8004	5.0611	4.2310	4.5922	5.3588	3.6542	3.5813
H7	1.0976	2.1713	3.4898	3.9377	5.1945	5.8004		1.7758	1.7763	2.5084	2.5054	4.3272	3.7910
H8	1.0994	2.1753	2.8080	3.3702	4.3229	5.0611	1.7758		1.7779	3.0865	2.5221	3.8035	2.5988
H9	1.0970	2.1747	2.8249	2.6636	3.8227	4.2310	1.7763	1.7779		2.5287	3.0833	3.8407	3.1386
H10	2.1685	1.0996	2.1393	2.6074	3.9188	4.5922	2.5084	3.0865	2.5287		1.7655	2.4935	3.0703
H11	2.1655	1.1001	2.1154	3.3190	4.4022	5.3588	2.5054	2.5221	3.0833	1.7655		2.4372	2.5169
H12	3.4989	2.1737	1.0985	2.0678	2.6018	3.6542	4.3272	3.8035	3.8407	2.4935	2.4372		1.7907
H13	2.7830	2.1753	1.0992	2.0711	2.4777	3.5813	3.7910	2.5988	3.1386	3.0703	2.5169	1.7907

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	113.584	C1	C2	H10	110.390
C1	C2	H11	110.127	C2	C1	H7	110.729
C2	C1	H8	110.944	C2	C1	H9	111.037
C2	C3	O4	107.520	C2	C3	H12	111.567
C2	C3	H13	111.646	C3	C2	H10	108.778
C3	C2	H11	106.920	C3	O4	N5	109.691
O4	C3	H12	108.325	O4	C3	H13	108.542
O4	N5	O6	107.960	H7	C1	H8	107.855
H7	C1	H9	108.067	H8	C1	H9	108.084
H10	C2	H11	106.764	H12	C3	H13	109.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.480
2	C	0.476
3	C	0.902
4	O	-0.559
5	N	0.490
6	O	-0.478
7	H	-0.153
8	H	-0.137
9	H	-0.118
10	H	-0.236
11	H	-0.174
12	H	-0.314
13	H	-0.180

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

	x	y	z	Total
	2.648	-0.947	0.713	2.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.251	0.525	-0.678
y	0.525	-35.187	-0.877
z	-0.678	-0.877	-37.313

Traceless
	x	y	z
x	-3.001	0.525	-0.678
y	0.525	3.095	-0.877
z	-0.678	-0.877	-0.094

Polar
3z²-r²	-0.188
x²-y²	-4.064
xy	0.525
xz	-0.678
yz	-0.877

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

	x	y	z
x	10.398	-0.981	0.001
y	-0.981	8.109	0.015
z	0.001	0.015	7.160

<r²> (average value of r²) Å²

<r²>	193.992
(<r²>)^1/2	13.928

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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