CCCBDB calculation results Page

using model chemistry: SVWN/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 SVWN/6-31G**

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

Geometric Data calculated at SVWN/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at SVWN/6-31G**

	hartrees
Energy at 0K	-321.977139
Energy at 298.15K	-321.986081
HF Energy	-321.977139
Nuclear repulsion energy	243.840218

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 SVWN/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3038	12.35
2	A	3074	3023	18.17
3	A	3041	2992	14.18
4	A	3033	2984	9.16
5	A	2992	2943	20.74
6	A	2987	2938	5.63
7	A	2964	2916	21.14
8	A	1767	1739	243.20
9	A	1448	1425	12.93
10	A	1439	1416	11.76
11	A	1418	1395	1.57
12	A	1413	1390	6.58
13	A	1364	1341	9.85
14	A	1346	1324	4.81
15	A	1318	1296	2.29
16	A	1255	1234	6.34
17	A	1245	1224	6.01
18	A	1148	1129	4.45
19	A	1097	1080	3.30
20	A	1092	1074	28.74
21	A	991	975	5.85
22	A	906	891	88.87
23	A	888	873	14.52
24	A	837	823	212.07
25	A	758	745	13.54
26	A	599	589	33.72
27	A	449	442	8.43
28	A	383	377	5.31
29	A	288	284	1.02
30	A	246	242	1.01
31	A	192	189	0.40
32	A	91	90	0.57
33	A	65	63	0.07

Unscaled Zero Point Vibrational Energy (zpe) 22609.4 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 22240.9 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 SVWN/6-31G**

A	B	C
0.24436	0.07324	0.06147

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

Geometric Data calculated at SVWN/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.127	-0.932	0.183
C2	-1.753	0.450	-0.306
C3	-0.419	0.899	0.217
O4	0.550	-0.020	-0.297
N5	1.770	0.213	0.318
O6	2.555	-0.550	-0.143
H7	-3.107	-1.241	-0.211
H8	-2.178	-0.960	1.284
H9	-1.376	-1.670	-0.140
H10	-1.724	0.473	-1.410
H11	-2.504	1.195	0.011
H12	-0.163	1.918	-0.119
H13	-0.385	0.865	1.322

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5130	2.5040	2.8677	4.0632	4.7088	1.1009	1.1029	1.1012	2.1619	2.1670	3.4747	2.7498
C2	1.5130		1.5015	2.3497	3.5849	4.4255	2.1686	2.1670	2.1598	1.1041	1.1046	2.1722	2.1664
C3	2.5040	1.5015		1.4308	2.2957	3.3280	3.4625	2.7722	2.7646	2.1287	2.1160	1.1040	1.1052
O4	2.8677	2.3497	1.4308		1.3858	2.0803	3.8560	3.2898	2.5404	2.5789	3.3008	2.0732	2.0679
N5	4.0632	3.5849	2.2957	1.3858		1.1882	5.1161	4.2300	3.6943	3.9060	4.3956	2.6145	2.4645
O6	4.7088	4.4255	3.3280	2.0803	1.1882		5.7048	4.9610	4.0875	4.5787	5.3540	3.6721	3.5765
H7	1.1009	2.1686	3.4625	3.8560	5.1161	5.7048		1.7828	1.7851	2.5077	2.5192	4.3196	3.7679
H8	1.1029	2.1670	2.7722	3.2898	4.2300	4.9610	1.7828		1.7826	3.0847	2.5232	3.7832	2.5586
H9	1.1012	2.1598	2.7646	2.5404	3.6943	4.0875	1.7851	1.7826		2.5157	3.0829	3.7882	3.0897
H10	2.1619	1.1041	2.1287	2.5789	3.9060	4.5787	2.5077	3.0847	2.5157		1.7741	2.4879	3.0671
H11	2.1670	1.1046	2.1160	3.3008	4.3956	5.3540	2.5192	2.5232	3.0829	1.7741		2.4537	2.5135
H12	3.4747	2.1722	1.1040	2.0732	2.6145	3.6721	4.3196	3.7832	3.7882	2.4879	2.4537		1.7987
H13	2.7498	2.1664	1.1052	2.0679	2.4645	3.5765	3.7679	2.5586	3.0897	3.0671	2.5135	1.7987

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	112.329	C1	C2	H10	110.417
C1	C2	H11	110.796	C2	C1	H7	111.146
C2	C1	H8	110.898	C2	C1	H9	110.421
C2	C3	O4	106.491	C2	C3	H12	112.065
C2	C3	H13	111.523	C3	C2	H10	108.611
C3	C2	H11	107.604	C3	O4	N5	109.173
O4	C3	H12	109.070	O4	C3	H13	108.576
O4	N5	O6	107.591	H7	C1	H8	107.992
H7	C1	H9	108.321	H8	C1	H9	107.949
H10	C2	H11	106.883	H12	C3	H13	109.010

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.431
2	C	-0.259
3	C	-0.070
4	O	-0.283
5	N	0.223
6	O	-0.215
7	H	0.147
8	H	0.145
9	H	0.152
10	H	0.153
11	H	0.142
12	H	0.151
13	H	0.146

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

	x	y	z	Total
	2.367	-0.789	0.571	2.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.881	0.344	-0.551
y	0.344	-34.547	-0.907
z	-0.551	-0.907	-36.548

Traceless
	x	y	z
x	-2.334	0.344	-0.551
y	0.344	2.668	-0.907
z	-0.551	-0.907	-0.334

Polar
3z²-r²	-0.667
x²-y²	-3.334
xy	0.344
xz	-0.551
yz	-0.907

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

	x	y	z
x	9.352	-1.170	-0.005
y	-1.170	6.912	-0.013
z	-0.005	-0.013	5.896

<r²> (average value of r²) Å²

<r²>	186.078
(<r²>)^1/2	13.641

	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: SVWN/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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