CCCBDB calculation results Page

using model chemistry: M06-2X/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at M06-2X/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-323.619484
Energy at 298.15K	-323.628721
HF Energy	-323.619484
Nuclear repulsion energy	244.593187

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	2993	18.99
2	A	3133	2992	20.18
3	A	3126	2985	21.96
4	A	3097	2958	8.84
5	A	3073	2935	17.81
6	A	3058	2920	20.93
7	A	3052	2915	9.06
8	A	1815	1734	240.68
9	A	1518	1450	10.29
10	A	1507	1439	6.79
11	A	1498	1430	4.14
12	A	1484	1418	1.65
13	A	1428	1364	7.56
14	A	1414	1351	7.98
15	A	1385	1323	0.44
16	A	1315	1256	17.14
17	A	1300	1242	4.40
18	A	1196	1143	11.40
19	A	1137	1086	44.09
20	A	1115	1065	19.09
21	A	1027	981	5.90
22	A	950	907	228.88
23	A	895	854	54.84
24	A	886	846	197.85
25	A	797	762	6.34
26	A	657	628	10.95
27	A	468	447	5.12
28	A	400	382	2.71
29	A	298	284	0.62
30	A	271	259	0.37
31	A	196	187	0.53
32	A	115	110	0.75
33	A	71	68	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23407.4 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 22356.4 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/cc-pVTZ

A	B	C
0.24459	0.07319	0.06128

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.166	-0.919	0.182
C2	-1.748	0.459	-0.314
C3	-0.402	0.891	0.224
O4	0.572	-0.031	-0.287
N5	1.778	0.204	0.311
O6	2.549	-0.550	-0.144
H7	-3.144	-1.192	-0.210
H8	-2.222	-0.938	1.271
H9	-1.449	-1.676	-0.133
H10	-1.711	0.477	-1.405
H11	-2.478	1.211	-0.008
H12	-0.139	1.896	-0.106
H13	-0.379	0.854	1.314

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5232	2.5271	2.9160	4.1028	4.7403	1.0888	1.0909	1.0886	2.1612	2.1610	3.4806	2.7601
C2	1.5232		1.5122	2.3716	3.5908	4.4178	2.1650	2.1655	2.1635	1.0911	1.0917	2.1674	2.1640
C3	2.5271	1.5122		1.4354	2.2882	3.3054	3.4705	2.7841	2.7948	2.1295	2.1131	1.0901	1.0913
O4	2.9160	2.3716	1.4354		1.3670	2.0494	3.8940	3.3250	2.6104	2.5917	3.3052	2.0616	2.0617
N5	4.1028	3.5908	2.2882	1.3670		1.1706	5.1431	4.2693	3.7613	3.8978	4.3858	2.5908	2.4660
O6	4.7403	4.4178	3.3054	2.0494	1.1706		5.7296	4.9914	4.1536	4.5598	5.3289	3.6348	3.5595
H7	1.0888	2.1650	3.4705	3.8940	5.1431	5.7296		1.7632	1.7642	2.5032	2.5019	4.3105	3.7626
H8	1.0909	2.1655	2.7841	3.3250	4.2693	4.9914	1.7632		1.7644	3.0692	2.5134	3.7770	2.5708
H9	1.0886	2.1635	2.7948	2.6104	3.7613	4.1536	1.7642	1.7644		2.5134	3.0672	3.8046	3.1047
H10	2.1612	1.0911	2.1295	2.5917	3.8978	4.5598	2.5032	3.0692	2.5134		1.7550	2.4844	3.0510
H11	2.1610	1.0917	2.1131	3.3052	4.3858	5.3289	2.5019	2.5134	3.0672	1.7550		2.4399	2.5066
H12	3.4806	2.1674	1.0901	2.0616	2.5908	3.6348	4.3105	3.7770	3.8046	2.4844	2.4399		1.7778
H13	2.7601	2.1640	1.0913	2.0617	2.4660	3.5595	3.7626	2.5708	3.1047	3.0510	2.5066	1.7778

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	112.725	C1	C2	H10	110.427
C1	C2	H11	110.377	C2	C1	H7	110.869
C2	C1	H8	110.786	C2	C1	H9	110.764
C2	C3	O4	107.110	C2	C3	H12	111.769
C2	C3	H13	111.418	C3	C2	H10	108.693
C3	C2	H11	107.382	C3	O4	N5	109.456
O4	C3	H12	108.669	O4	C3	H13	108.598
O4	N5	O6	107.478	H7	C1	H8	107.977
H7	C1	H9	108.230	H8	C1	H9	108.104
H10	C2	H11	107.026	H12	C3	H13	109.172

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.373
2	C	-0.207
3	C	-0.121
4	O	-0.186
5	N	0.137
6	O	-0.138
7	H	0.123
8	H	0.123
9	H	0.124
10	H	0.134
11	H	0.123
12	H	0.135
13	H	0.127

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

	x	y	z	Total
	2.504	-0.842	0.754	2.747
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.776	0.376	-0.792
y	0.376	-35.203	-1.068
z	-0.792	-1.068	-37.033

Traceless
	x	y	z
x	-2.658	0.376	-0.792
y	0.376	2.701	-1.068
z	-0.792	-1.068	-0.043

Polar
3z²-r²	-0.087
x²-y²	-3.573
xy	0.376
xz	-0.792
yz	-1.068

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

	x	y	z
x	9.330	-0.975	0.042
y	-0.975	7.448	-0.021
z	0.042	-0.021	6.382

<r²> (average value of r²) Å²

<r²>	186.792
(<r²>)^1/2	13.667

	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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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