CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-323.687356
Energy at 298.15K	-323.696308
HF Energy	-323.687356
Nuclear repulsion energy	239.882813

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3022	28.59
2	A	3107	3015	38.60
3	A	3102	3010	21.52
4	A	3073	2982	14.30
5	A	3047	2957	28.66
6	A	3034	2945	26.57
7	A	3034	2944	13.47
8	A	1742	1691	262.85
9	A	1480	1436	5.74
10	A	1477	1433	9.57
11	A	1466	1423	3.54
12	A	1458	1415	1.92
13	A	1399	1358	6.46
14	A	1382	1341	8.70
15	A	1363	1323	2.28
16	A	1292	1254	3.80
17	A	1275	1238	9.80
18	A	1175	1140	9.04
19	A	1106	1073	3.58
20	A	1075	1044	17.93
21	A	995	966	8.21
22	A	922	894	60.87
23	A	872	846	2.19
24	A	814	790	333.93
25	A	768	745	89.05
26	A	605	587	41.56
27	A	448	435	9.37
28	A	376	365	2.65
29	A	282	273	1.21
30	A	234	227	0.61
31	A	180	175	0.42
32	A	107	104	0.95
33	A	50	49	0.03

Unscaled Zero Point Vibrational Energy (zpe) 22926.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 22247.5 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/aug-cc-pVDZ

A	B	C
0.25764	0.06583	0.05699

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.233	-0.914	0.181
C2	-1.768	0.460	-0.319
C3	-0.411	0.889	0.226
O4	0.587	-0.032	-0.285
N5	1.816	0.200	0.313
O6	2.609	-0.554	-0.144
H7	-3.225	-1.158	-0.222
H8	-2.303	-0.930	1.279
H9	-1.537	-1.704	-0.127
H10	-1.729	0.474	-1.418
H11	-2.491	1.233	-0.019
H12	-0.145	1.902	-0.108
H13	-0.385	0.857	1.324

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5338	2.5640	2.9914	4.2014	4.8660	1.0982	1.1000	1.0972	2.1761	2.1715	3.5170	2.8030
C2	1.5338		1.5240	2.4058	3.6480	4.4958	2.1797	2.1843	2.1846	1.0999	1.1005	2.1808	2.1837
C3	2.5640	1.5240		1.4512	2.3324	3.3672	3.5091	2.8288	2.8498	2.1477	2.1226	1.0986	1.0991
O4	2.9914	2.4058	1.4512		1.3862	2.0928	3.9755	3.4070	2.7084	2.6273	3.3386	2.0751	2.0800
N5	4.2014	3.6480	2.3324	1.3862		1.1860	5.2480	4.3793	3.8815	3.9543	4.4413	2.6301	2.5098
O6	4.8660	4.4958	3.3672	2.0928	1.1860		5.8654	5.1276	4.3028	4.6365	5.4053	3.6900	3.6209
H7	1.0982	2.1797	3.5091	3.9755	5.2480	5.8654		1.7759	1.7760	2.5162	2.5099	4.3430	3.8101
H8	1.1000	2.1843	2.8288	3.4070	4.3793	5.1276	1.7759		1.7781	3.0940	2.5300	3.8213	2.6223
H9	1.0972	2.1846	2.8498	2.7084	3.8815	4.3028	1.7760	1.7781		2.5388	3.0902	3.8654	3.1615
H10	2.1761	1.0999	2.1477	2.6273	3.9543	4.6365	2.5162	3.0940	2.5388		1.7647	2.5025	3.0776
H11	2.1715	1.1005	2.1226	3.3386	4.4413	5.4053	2.5099	2.5300	3.0902	1.7647		2.4408	2.5258
H12	3.5170	2.1808	1.0986	2.0751	2.6301	3.6900	4.3430	3.8213	3.8654	2.5025	2.4408		1.7892
H13	2.8030	2.1837	1.0991	2.0800	2.5098	3.6209	3.8101	2.6223	3.1615	3.0776	2.5258	1.7892

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	113.965	C1	C2	H10	110.343
C1	C2	H11	109.948	C2	C1	H7	110.729
C2	C1	H8	110.992	C2	C1	H9	111.176
C2	C3	O4	107.900	C2	C3	H12	111.488
C2	C3	H13	111.684	C3	C2	H10	108.799
C3	C2	H11	106.838	C3	O4	N5	110.555
O4	C3	H12	108.149	O4	C3	H13	108.507
O4	N5	O6	108.658	H7	C1	H8	107.776
H7	C1	H9	107.982	H8	C1	H9	108.049
H10	C2	H11	106.637	H12	C3	H13	109.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.851
2	C	0.898
3	C	1.179
4	O	-0.498
5	N	0.402
6	O	-0.427
7	H	-0.290
8	H	-0.282
9	H	-0.258
10	H	-0.412
11	H	-0.342
12	H	-0.464
13	H	-0.356

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

	x	y	z	Total
	2.568	-0.908	0.771	2.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.505	0.460	-0.715
y	0.460	-35.545	-0.838
z	-0.715	-0.838	-37.703

Traceless
	x	y	z
x	-2.881	0.460	-0.715
y	0.460	3.059	-0.838
z	-0.715	-0.838	-0.178

Polar
3z²-r²	-0.355
x²-y²	-3.960
xy	0.460
xz	-0.715
yz	-0.838

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

	x	y	z
x	10.745	-1.033	-0.019
y	-1.033	8.222	0.016
z	-0.019	0.016	7.291

<r²> (average value of r²) Å²

<r²>	199.043
(<r²>)^1/2	14.108

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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