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	hartrees
Energy at 0K	-133.314283
Energy at 298.15K	-133.318152
HF Energy	-133.314283
Nuclear repulsion energy	64.295120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3028	6.51
2	A'	3065	2924	6.82
3	A'	2995	2857	17.05
4	A'	1757	1676	2.11
5	A'	1478	1410	12.92
6	A'	1391	1327	6.06
7	A'	1258	1200	1.83
8	A'	1063	1014	10.88
9	A'	923	880	3.21
10	A'	436	416	18.12
11	A"	3135	2991	7.47
12	A"	1484	1415	12.54
13	A"	1072	1023	0.89
14	A"	753	719	11.60
15	A"	182	174	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.479	0.000
C2	-0.833	-0.773	0.000
N3	1.241	0.508	0.000
H4	-0.541	1.438	0.000
H5	-0.199	-1.657	0.000
H6	-1.476	-0.788	0.882
H7	-1.476	-0.788	-0.882

	C1	C2	N3	H4	H5	H6	H7
C1		1.5037	1.2415	1.1006	2.1459	2.1362	2.1362
C2	1.5037		2.4372	2.2297	1.0878	1.0915	1.0915
N3	1.2415	2.4372		2.0101	2.6004	3.1369	3.1369
H4	1.1006	2.2297	2.0101		3.1139	2.5707	2.5707
H5	2.1459	1.0878	2.6004	3.1139		1.7780	1.7780
H6	2.1362	1.0915	3.1369	2.5707	1.7780		1.7632
H7	2.1362	1.0915	3.1369	2.5707	1.7780	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.777	C1	C2	H6	109.783
C1	C2	H7	109.783	C2	C1	N3	124.932
C2	C1	H4	116.941	N3	C1	H4	118.127
H5	C2	H6	109.347	H5	C2	H7	109.347
H6	C2	H7	107.746

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

using model chemistry: mPW1PW91/TZVP

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	-0.102
2	C	-0.324
3	N	-0.119
4	H	0.130
5	H	0.143
6	H	0.136
7	H	0.136

	x	y	z	Total
	-2.890	-0.474	0.000	2.929
CHELPG
AIM
ESP

	x	y	z
x	5.530	0.351	0.000
y	0.351	4.169	0.000
z	0.000	0.000	3.320

<r²>	46.142
(<r²>)^1/2	6.793

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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