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	hartrees
Energy at 0K	-243.724546
Energy at 298.15K
HF Energy	-243.724546
Nuclear repulsion energy	127.778664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3347	3027	5.20	43.22	0.70	0.82
2	A'	3252	2941	2.82	99.11	0.03	0.06
3	A'	1680	1520	113.69	12.56	0.41	0.58
4	A'	1614	1459	12.66	9.52	0.74	0.85
5	A'	1563	1414	0.33	0.79	0.62	0.77
6	A'	1272	1151	1.93	0.70	0.75	0.86
7	A'	1057	956	6.43	10.13	0.10	0.19
8	A'	749	678	40.83	5.82	0.47	0.64
9	A'	694	628	15.73	2.09	0.67	0.80
10	A"	3381	3058	2.62	38.13	0.75	0.86
11	A"	1859	1682	638.83	0.78	0.75	0.86
12	A"	1601	1448	45.12	8.84	0.75	0.86
13	A"	1235	1117	36.14	3.18	0.75	0.86
14	A"	535	483	1.44	1.20	0.75	0.86
15	A"	28	26	0.02	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.304	0.000
N2	-0.012	0.177	0.000
H3	1.039	-1.601	0.000
H4	-0.489	-1.640	0.896
H5	-0.489	-1.640	-0.896
O6	0.001	0.716	-1.055
O7	0.001	0.716	1.055

	C1	N2	H3	H4	H5	O6	O7
C1		1.4810	1.0799	1.0757	1.0757	2.2790	2.2790
N2	1.4810		2.0660	2.0817	2.0817	1.1849	1.1849
H3	1.0799	2.0660		1.7725	1.7725	2.7501	2.7501
H4	1.0757	2.0817	1.7725		1.7927	3.0985	2.4121
H5	1.0757	2.0817	1.7725	1.7927		2.4121	3.0985
O6	2.2790	1.1849	2.7501	3.0985	2.4121		2.1100
O7	2.2790	1.1849	2.7501	2.4121	3.0985	2.1100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.062	C1	N2	O7	117.062
N2	C1	H3	106.502	N2	C1	H4	107.970
N2	C1	H5	107.970	H3	C1	H4	110.624
H3	C1	H5	110.624	H4	C1	H5	112.874
O6	N2	O7	125.844

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.477
2	N	0.434
3	H	0.269
4	H	0.262
5	H	0.262
6	O	-0.374
7	O	-0.374

	x	y	z	Total
	0.031	-4.048	0.000	4.049
CHELPG
AIM
ESP	-0.243	-4.042	0.000	4.050

	x	y	z
x	2.386	-0.025	0.000
y	-0.025	3.434	0.000
z	0.000	0.000	4.815

<r²>	62.173
(<r²>)^1/2	7.885

All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)