CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-323.548190
Energy at 298.15K	-323.557195
HF Energy	-323.548190
Nuclear repulsion energy	243.343905

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3023	26.49
2	A	3149	3017	35.52
3	A	3145	3012	17.60
4	A	3116	2984	11.17
5	A	3079	2949	27.41
6	A	3071	2941	18.39
7	A	3066	2936	18.76
8	A	1790	1714	251.43
9	A	1483	1420	9.40
10	A	1475	1413	8.00
11	A	1462	1400	3.31
12	A	1456	1394	2.21
13	A	1403	1344	5.91
14	A	1389	1331	7.33
15	A	1360	1303	0.66
16	A	1296	1241	10.57
17	A	1279	1226	9.28
18	A	1177	1128	10.97
19	A	1119	1072	2.92
20	A	1104	1058	32.44
21	A	1014	971	6.46
22	A	926	887	137.61
23	A	890	852	11.64
24	A	854	818	319.93
25	A	781	748	17.08
26	A	633	606	20.40
27	A	456	437	5.71
28	A	381	365	3.70
29	A	288	276	0.64
30	A	253	243	0.50
31	A	185	177	0.35
32	A	94	90	0.69
33	A	36	35	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23181.2 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 22205.3 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 B1B95/aug-cc-pVDZ

A	B	C
0.24745	0.07128	0.06018

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	-0.914	0.182
C2	-1.750	0.457	-0.315
C3	-0.405	0.889	0.223
O4	0.576	-0.033	-0.287
N5	1.788	0.204	0.312
O6	2.569	-0.552	-0.143
H7	-3.174	-1.173	-0.218
H8	-2.252	-0.931	1.276
H9	-1.480	-1.687	-0.130
H10	-1.713	0.472	-1.410
H11	-2.477	1.220	-0.010
H12	-0.140	1.897	-0.115
H13	-0.377	0.857	1.318

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5219	2.5359	2.9384	4.1322	4.7815	1.0947	1.0964	1.0942	2.1635	2.1618	3.4903	2.7758
C2	1.5219		1.5120	2.3774	3.6023	4.4386	2.1663	2.1702	2.1691	1.0965	1.0969	2.1697	2.1708
C3	2.5359	1.5120		1.4392	2.2990	3.3243	3.4805	2.7995	2.8140	2.1339	2.1115	1.0954	1.0962
O4	2.9384	2.3774	1.4392		1.3725	2.0644	3.9197	3.3539	2.6436	2.5998	3.3116	2.0655	2.0674
N5	4.1322	3.6023	2.2990	1.3725		1.1779	5.1765	4.3063	3.8018	3.9114	4.3963	2.6009	2.4748
O6	4.7815	4.4386	3.3243	2.0644	1.1779		5.7764	5.0399	4.2051	4.5818	5.3495	3.6515	3.5767
H7	1.0947	2.1663	3.4805	3.9197	5.1765	5.7764		1.7715	1.7721	2.5026	2.5014	4.3175	3.7817
H8	1.0964	2.1702	2.7995	3.3539	4.3063	5.0399	1.7715		1.7735	3.0786	2.5169	3.7943	2.5916
H9	1.0942	2.1691	2.8140	2.6436	3.8018	4.2051	1.7721	1.7735		2.5215	3.0761	3.8268	3.1283
H10	2.1635	1.0965	2.1339	2.5998	3.9114	4.5818	2.5026	3.0786	2.5215		1.7613	2.4870	3.0625
H11	2.1618	1.0969	2.1115	3.3116	4.3963	5.3495	2.5014	2.5169	3.0761	1.7613		2.4355	2.5117
H12	3.4903	2.1697	1.0954	2.0655	2.6009	3.6515	4.3175	3.7943	3.8268	2.4870	2.4355		1.7864
H13	2.7758	2.1708	1.0962	2.0674	2.4748	3.5767	3.7817	2.5916	3.1283	3.0625	2.5117	1.7864

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	113.414	C1	C2	H10	110.381
C1	C2	H11	110.221	C2	C1	H7	110.710
C2	C1	H8	110.920	C2	C1	H9	110.968
C2	C3	O4	107.305	C2	C3	H12	111.639
C2	C3	H13	111.683	C3	C2	H10	108.740
C3	C2	H11	106.984	C3	O4	N5	109.682
O4	C3	H12	108.396	O4	C3	H13	108.502
O4	N5	O6	107.834	H7	C1	H8	107.898
H7	C1	H9	108.110	H8	C1	H9	108.115
H10	C2	H11	106.837	H12	C3	H13	109.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.683
2	C	0.604
3	C	1.039
4	O	-0.527
5	N	0.453
6	O	-0.459
7	H	-0.211
8	H	-0.208
9	H	-0.194
10	H	-0.305
11	H	-0.230
12	H	-0.377
13	H	-0.267

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

	x	y	z	Total
	2.651	-0.901	0.722	2.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.045	0.412	-0.757
y	0.412	-35.182	-1.039
z	-0.757	-1.039	-37.103

Traceless
	x	y	z
x	-2.903	0.412	-0.757
y	0.412	2.892	-1.039
z	-0.757	-1.039	0.010

Polar
3z²-r²	0.020
x²-y²	-3.863
xy	0.412
xz	-0.757
yz	-1.039

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

	x	y	z
x	10.261	-0.981	0.022
y	-0.981	8.138	0.032
z	0.022	0.032	7.095

<r²> (average value of r²) Å²

<r²>	189.780
(<r²>)^1/2	13.776

	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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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