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	hartrees
Energy at 0K	-133.300253
Energy at 298.15K	-133.304116
HF Energy	-133.300253
Nuclear repulsion energy	64.252495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3030	6.49
2	A'	3044	2927	7.04
3	A'	2966	2852	17.49
4	A'	1741	1674	1.82
5	A'	1466	1410	11.48
6	A'	1378	1325	4.40
7	A'	1241	1194	1.84
8	A'	1052	1012	10.37
9	A'	914	879	3.54
10	A'	428	412	18.22
11	A"	3110	2990	7.51
12	A"	1472	1415	9.32
13	A"	1063	1022	0.52
14	A"	745	717	10.48
15	A"	188	181	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.480	0.000
C2	-0.833	-0.774	0.000
N3	1.242	0.509	0.000
H4	-0.543	1.438	0.000
H5	-0.198	-1.657	0.000
H6	-1.477	-0.790	0.881
H7	-1.477	-0.790	-0.881

	C1	C2	N3	H4	H5	H6	H7
C1		1.5051	1.2422	1.1013	2.1464	2.1383	2.1383
C2	1.5051		2.4389	2.2305	1.0880	1.0920	1.0920
N3	1.2422	2.4389		2.0126	2.6007	3.1396	3.1396
H4	1.1013	2.2305	2.0126		3.1144	2.5716	2.5716
H5	2.1464	1.0880	2.6007	3.1144		1.7792	1.7792
H6	2.1383	1.0920	3.1396	2.5716	1.7792		1.7628
H7	2.1383	1.0920	3.1396	2.5716	1.7792	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.709	C1	C2	H6	109.820
C1	C2	H7	109.820	C2	C1	N3	124.912
C2	C1	H4	116.843	N3	C1	H4	118.245
H5	C2	H6	109.402	H5	C2	H7	109.402
H6	C2	H7	107.631

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)

using model chemistry: B3PW91/cc-pVTZ

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	-0.040
2	C	-0.228
3	N	-0.143
4	H	0.102
5	H	0.107
6	H	0.101
7	H	0.101

	x	y	z	Total
	-2.827	-0.475	0.000	2.866
CHELPG
AIM
ESP

	x	y	z
x	5.464	0.394	0.000
y	0.394	4.380	0.000
z	0.000	0.000	3.383

<r²>	46.108
(<r²>)^1/2	6.790

All results from a given calculation for CH3CHN (methylmethaniminyl radical)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)