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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-323.573930
Energy at 298.15K
HF Energy	-323.573930
Nuclear repulsion energy	232.280583

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3010	33.82
2	A'	2983	2944	45.29
3	A'	2973	2934	26.05
4	A'	2964	2925	18.07
5	A'	1712	1690	298.58
6	A'	1488	1469	12.08
7	A'	1475	1456	1.34
8	A'	1465	1446	3.04
9	A'	1390	1372	6.67
10	A'	1372	1354	13.33
11	A'	1305	1288	11.05
12	A'	1127	1112	3.07
13	A'	1027	1014	9.63
14	A'	1005	992	13.20
15	A'	905	893	47.45
16	A'	753	743	328.49
17	A'	589	582	166.68
18	A'	363	358	1.24
19	A'	334	329	13.82
20	A'	150	148	0.49
21	A"	3043	3004	74.15
22	A"	3021	2982	6.10
23	A"	3000	2961	4.38
24	A"	1475	1456	6.89
25	A"	1294	1277	0.01
26	A"	1241	1225	0.21
27	A"	1154	1139	0.54
28	A"	880	869	0.82
29	A"	747	737	1.96
30	A"	230	227	0.06
31	A"	208	205	1.04
32	A"	92	91	1.24
33	A"	65i	64i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 22375.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 22084.2 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 B97D3/6-311+G(3df,2p)

A	B	C
0.71245	0.04434	0.04275

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.849	2.291	0.000
C2	-1.505	0.799	0.000
C3	0.000	0.576	0.000
O4	0.244	-0.851	0.000
N5	1.680	-1.111	0.000
O6	1.897	-2.262	0.000
H7	-2.932	2.441	0.000
H8	-1.443	2.794	0.885
H9	-1.443	2.794	-0.885
H10	-1.938	0.309	-0.880
H11	-1.938	0.309	0.880
H12	0.463	1.019	0.891
H13	0.463	1.019	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5319	2.5220	3.7755	4.9021	5.8961	1.0939	1.0957	1.0957	2.1704	2.1704	2.7851	2.7851
C2	1.5319		1.5214	2.4042	3.7137	4.5761	2.1759	2.1835	2.1835	1.0961	1.0961	2.1713	2.1713
C3	2.5220	1.5214		1.4477	2.3810	3.4135	3.4751	2.7897	2.7897	2.1453	2.1453	1.0970	1.0970
O4	3.7755	2.4042	1.4477		1.4592	2.1734	4.5744	4.1123	4.1123	2.6236	2.6236	2.0825	2.0825
N5	4.9021	3.7137	2.3810	1.4592		1.1706	5.8216	5.0776	5.0776	3.9854	3.9854	2.6099	2.6099
O6	5.8961	4.5761	3.4135	2.1734	1.1706		6.7409	6.1233	6.1233	4.7007	4.7007	3.6894	3.6894
H7	1.0939	2.1759	3.4751	4.5744	5.8216	6.7409		1.7684	1.7684	2.5111	2.5111	3.7873	3.7873
H8	1.0957	2.1835	2.7897	4.1123	5.0776	6.1233	1.7684		1.7702	3.0875	2.5332	2.6041	3.1518
H9	1.0957	2.1835	2.7897	4.1123	5.0776	6.1233	1.7684	1.7702		2.5332	3.0875	3.1518	2.6041
H10	2.1704	1.0961	2.1453	2.6236	3.9854	4.7007	2.5111	3.0875	2.5332		1.7602	3.0666	2.5038
H11	2.1704	1.0961	2.1453	2.6236	3.9854	4.7007	2.5111	2.5332	3.0875	1.7602		2.5038	3.0666
H12	2.7851	2.1713	1.0970	2.0825	2.6099	3.6894	3.7873	2.6041	3.1518	3.0666	2.5038		1.7810
H13	2.7851	2.1713	1.0970	2.0825	2.6099	3.6894	3.7873	3.1518	2.6041	2.5038	3.0666	1.7810

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	111.559	C1	C2	H10	110.235
C1	C2	H11	110.235	C2	C1	H7	110.772
C2	C1	H8	111.341	C2	C1	H9	111.341
C2	C3	O4	108.246	C2	C3	H12	111.045
C2	C3	H13	111.045	C3	C2	H10	108.912
C3	C2	H11	108.912	C3	O4	N5	112.332
O4	C3	H12	109.031	O4	C3	H13	109.031
O4	N5	O6	113.780	H7	C1	H8	107.715
H7	C1	H9	107.715	H8	C1	H9	107.789
H10	C2	H11	106.857	H12	C3	H13	108.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	-0.096
3	C	0.124
4	O	-0.486
5	N	0.267
6	O	-0.245
7	H	0.120
8	H	0.132
9	H	0.132
10	H	0.115
11	H	0.115
12	H	0.123
13	H	0.123

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

	x	y	z	Total
	-1.199	2.305	0.000	2.599
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.699	0.944	0.000
y	0.944	-39.638	0.000
z	0.000	0.000	-35.214

Traceless
	x	y	z
x	-0.272	0.944	0.000
y	0.944	-3.182	0.000
z	0.000	0.000	3.454

Polar
3z²-r²	6.908
x²-y²	1.939
xy	0.944
xz	0.000
yz	0.000

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

	x	y	z
x	10.013	-2.518	0.000
y	-2.518	10.422	0.000
z	0.000	0.000	6.838

<r²> (average value of r²) Å²

<r²>	248.479
(<r²>)^1/2	15.763

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-323.576136
Energy at 298.15K	-323.584958
HF Energy	-323.576136
Nuclear repulsion energy	239.775610

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3013	32.65
2	A	3043	3004	43.81
3	A	3024	2985	27.50
4	A	3004	2965	17.11
5	A	2976	2937	21.10
6	A	2970	2932	47.34
7	A	2965	2927	13.47
8	A	1718	1696	311.67
9	A	1479	1460	7.07
10	A	1472	1452	6.79
11	A	1453	1434	2.91
12	A	1450	1431	2.69
13	A	1387	1369	5.00
14	A	1359	1341	12.08
15	A	1346	1329	2.30
16	A	1273	1257	3.22
17	A	1260	1244	6.54
18	A	1152	1137	3.99
19	A	1087	1073	3.17
20	A	1040	1026	12.35
21	A	969	956	10.37
22	A	906	894	28.96
23	A	848	837	3.92
24	A	785	775	91.11
25	A	722	712	197.77
26	A	540	533	90.76
27	A	420	415	49.13
28	A	361	356	0.89
29	A	282	278	2.33
30	A	236	233	0.72
31	A	184	182	0.28
32	A	99	98	0.81
33	A	64	63	0.12

Unscaled Zero Point Vibrational Energy (zpe) 22463.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 22171.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.24449	0.06802	0.05787

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.766	1.186	0.050
C2	1.784	-0.323	-0.203
C3	0.536	-1.038	0.308
O4	-0.634	-0.630	-0.427
N5	-1.517	0.180	0.422
O6	-2.455	0.546	-0.172
H7	2.688	1.654	-0.310
H8	1.672	1.406	1.120
H9	0.927	1.664	-0.464
H10	1.897	-0.528	-1.274
H11	2.648	-0.781	0.296
H12	0.617	-2.122	0.173
H13	0.366	-0.827	1.371

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5298	2.5544	3.0473	3.4538	4.2752	1.0944	1.0958	1.0941	2.1704	2.1692	3.5041	2.7851
C2	1.5298		1.5260	2.4476	3.3965	4.3268	2.1760	2.1793	2.1789	1.0967	1.0983	2.1773	2.1777
C3	2.5544	1.5260		1.4410	2.3897	3.4182	3.5008	2.8146	2.8369	2.1480	2.1276	1.0956	1.0976
O4	3.0473	2.4476	1.4410		1.4678	2.1821	4.0326	3.4432	2.7746	2.6711	3.3645	2.0383	2.0674
N5	3.4538	3.3965	2.3897	1.4678		1.1687	4.5150	3.4873	2.9934	3.8771	4.2761	3.1489	2.3368
O6	4.2752	4.3268	3.4182	2.1821	1.1687		5.2625	4.4094	3.5742	4.6162	5.2933	4.0835	3.4961
H7	1.0944	2.1760	3.5008	4.0326	4.5150	5.2625		1.7708	1.7673	2.5135	2.5089	4.3333	3.7906
H8	1.0958	2.1793	2.8146	3.4432	3.4873	4.4094	1.7708		1.7695	3.0858	2.5317	3.8020	2.5988
H9	1.0941	2.1789	2.8369	2.7746	2.9934	3.5742	1.7673	1.7695		2.5302	3.0846	3.8517	3.1444
H10	2.1704	1.0967	2.1480	2.6711	3.8771	4.6162	2.5135	3.0858	2.5302		1.7592	2.5046	3.0711
H11	2.1692	1.0983	2.1276	3.3645	4.2761	5.2933	2.5089	2.5317	3.0846	1.7592		2.4371	2.5229
H12	3.5041	2.1773	1.0956	2.0383	3.1489	4.0835	4.3333	3.8020	3.8517	2.5046	2.4371		1.7822
H13	2.7851	2.1777	1.0976	2.0674	2.3368	3.4961	3.7906	2.5988	3.1444	3.0711	2.5229	1.7822

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	113.373	C1	C2	H10	110.368
C1	C2	H11	110.215	C2	C1	H7	110.879
C2	C1	H8	111.162	C2	C1	H9	111.153
C2	C3	O4	110.609	C2	C3	H12	111.286
C2	C3	H13	111.384	C3	C2	H10	108.929
C3	C2	H11	107.139	C3	O4	N5	111.303
O4	C3	H12	106.407	O4	C3	H13	108.115
O4	N5	O6	112.012	H7	C1	H8	107.877
H7	C1	H9	107.788	H8	C1	H9	107.830
H10	C2	H11	106.543	H12	C3	H13	108.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.461
2	C	-0.037
3	C	0.068
4	O	-0.428
5	N	0.213
6	O	-0.231
7	H	0.117
8	H	0.138
9	H	0.136
10	H	0.126
11	H	0.118
12	H	0.108
13	H	0.133

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

	x	y	z	Total
	2.192	-0.644	0.729	2.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.230	0.039	-0.717
y	0.039	-35.472	-1.010
z	-0.717	-1.010	-37.333

Traceless
	x	y	z
x	-1.827	0.039	-0.717
y	0.039	2.309	-1.010
z	-0.717	-1.010	-0.482

Polar
3z²-r²	-0.963
x²-y²	-2.757
xy	0.039
xz	-0.717
yz	-1.010

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

	x	y	z
x	11.044	-1.131	-0.051
y	-1.131	8.457	0.064
z	-0.051	0.064	7.355

<r²> (average value of r²) Å²

<r²>	196.011
(<r²>)^1/2	14.000

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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