CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-323.546423
Energy at 298.15K	-323.555641
HF Energy	-323.546423
Nuclear repulsion energy	244.193001

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3152	17.16
2	A	3141	3141	24.02
3	A	3135	3135	30.44
4	A	3107	3107	10.32
5	A	3085	3085	18.69
6	A	3062	3062	22.33
7	A	3056	3056	12.97
8	A	1817	1817	236.14
9	A	1483	1483	14.36
10	A	1480	1480	4.37
11	A	1467	1467	6.10
12	A	1454	1454	1.82
13	A	1404	1404	7.63
14	A	1397	1397	6.46
15	A	1358	1358	0.20
16	A	1301	1301	22.22
17	A	1279	1279	3.22
18	A	1184	1184	10.94
19	A	1126	1126	54.46
20	A	1114	1114	7.14
21	A	1019	1019	4.72
22	A	940	940	302.58
23	A	895	895	23.14
24	A	878	878	143.50
25	A	784	784	4.37
26	A	654	654	6.93
27	A	464	464	4.99
28	A	396	396	2.53
29	A	296	296	0.51
30	A	270	270	0.34
31	A	201	201	0.56
32	A	110	110	0.68
33	A	79	79	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23292.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23292.4 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 M06-2X/aug-cc-pVDZ

A	B	C
0.23996	0.07390	0.06145

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.916	0.183
C2	-1.749	0.460	-0.319
C3	-0.401	0.892	0.224
O4	0.576	-0.037	-0.282
N5	1.783	0.206	0.312
O6	2.556	-0.552	-0.146
H7	-3.165	-1.182	-0.214
H8	-2.240	-0.929	1.279
H9	-1.464	-1.685	-0.130
H10	-1.708	0.473	-1.416
H11	-2.479	1.222	-0.014
H12	-0.131	1.900	-0.115
H13	-0.377	0.858	1.321

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5265	2.5362	2.9289	4.1199	4.7603	1.0960	1.0980	1.0958	2.1694	2.1681	3.4946	2.7729
C2	1.5265		1.5160	2.3774	3.5967	4.4255	2.1710	2.1732	2.1723	1.0979	1.0984	2.1752	2.1745
C3	2.5362	1.5160		1.4393	2.2904	3.3109	3.4836	2.7947	2.8101	2.1381	2.1178	1.0971	1.0982
O4	2.9289	2.3774	1.4393		1.3673	2.0507	3.9129	3.3406	2.6270	2.5996	3.3148	2.0680	2.0686
N5	4.1199	3.5967	2.2904	1.3673		1.1754	5.1662	4.2901	3.7837	3.9038	4.3935	2.5910	2.4717
O6	4.7603	4.4255	3.3109	2.0507	1.1754		5.7562	5.0169	4.1767	4.5652	5.3399	3.6373	3.5696
H7	1.0960	2.1710	3.4836	3.9129	5.1662	5.7562		1.7753	1.7761	2.5111	2.5081	4.3259	3.7805
H8	1.0980	2.1732	2.7947	3.3406	4.2901	5.0169	1.7753		1.7775	3.0837	2.5213	3.7937	2.5813
H9	1.0958	2.1723	2.8101	2.6270	3.7837	4.1767	1.7761	1.7775		2.5236	3.0815	3.8247	3.1232
H10	2.1694	1.0979	2.1381	2.5996	3.9038	4.5652	2.5111	3.0837	2.5236		1.7665	2.4926	3.0673
H11	2.1681	1.0984	2.1178	3.3148	4.3935	5.3399	2.5081	2.5213	3.0815	1.7665		2.4460	2.5166
H12	3.4946	2.1752	1.0971	2.0680	2.5910	3.6373	4.3259	3.7937	3.8247	2.4926	2.4460		1.7915
H13	2.7729	2.1745	1.0982	2.0686	2.4717	3.5696	3.7805	2.5813	3.1232	3.0673	2.5166	1.7915

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	112.943	C1	C2	H10	110.442
C1	C2	H11	110.311	C2	C1	H7	110.679
C2	C1	H8	110.735	C2	C1	H9	110.795
C2	C3	O4	107.089	C2	C3	H12	111.700
C2	C3	H13	111.575	C3	C2	H10	108.709
C3	C2	H11	107.123	C3	O4	N5	109.367
O4	C3	H12	108.492	O4	C3	H13	108.472
O4	N5	O6	107.271	H7	C1	H8	108.029
H7	C1	H9	108.260	H8	C1	H9	108.243
H10	C2	H11	107.090	H12	C3	H13	109.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.821
2	C	0.811
3	C	1.119
4	O	-0.498
5	N	0.449
6	O	-0.434
7	H	-0.262
8	H	-0.269
9	H	-0.256
10	H	-0.381
11	H	-0.305
12	H	-0.430
13	H	-0.365

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

	x	y	z	Total
	2.673	-0.870	0.751	2.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.173	0.321	-0.824
y	0.321	-35.425	-1.146
z	-0.824	-1.146	-37.186

Traceless
	x	y	z
x	-2.867	0.321	-0.824
y	0.321	2.754	-1.146
z	-0.824	-1.146	0.114

Polar
3z²-r²	0.227
x²-y²	-3.747
xy	0.321
xz	-0.824
yz	-1.146

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

	x	y	z
x	9.954	-0.939	0.047
y	-0.939	8.116	0.020
z	0.047	0.020	7.015

<r²> (average value of r²) Å²

<r²>	186.595
(<r²>)^1/2	13.660

	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: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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