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	hartrees
Energy at 0K	-133.301461
Energy at 298.15K	-133.305296
HF Energy	-133.301461
Nuclear repulsion energy	64.237192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3027	7.18
2	A'	3063	2925	7.52
3	A'	3007	2872	16.17
4	A'	1764	1685	2.25
5	A'	1477	1410	12.97
6	A'	1396	1333	5.89
7	A'	1266	1209	2.04
8	A'	1062	1015	10.38
9	A'	919	878	2.91
10	A'	438	419	18.64
11	A"	3137	2996	8.43
12	A"	1491	1424	12.63
13	A"	1078	1029	0.94
14	A"	754	720	11.73
15	A"	158	151	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.486	0.000
C2	-0.837	-0.767	0.000
N3	1.244	0.493	0.000
H4	-0.524	1.451	0.000
H5	-0.203	-1.652	0.000
H6	-1.479	-0.782	0.883
H7	-1.479	-0.782	-0.883

	C1	C2	N3	H4	H5	H6	H7
C1		1.5064	1.2437	1.0976	2.1475	2.1387	2.1387
C2	1.5064		2.4320	2.2393	1.0886	1.0917	1.0917
N3	1.2437	2.4320		2.0101	2.5872	3.1331	3.1331
H4	1.0976	2.2393	2.0101		3.1190	2.5839	2.5839
H5	2.1475	1.0886	2.5872	3.1190		1.7784	1.7784
H6	2.1387	1.0917	3.1331	2.5839	1.7784		1.7657
H7	2.1387	1.0917	3.1331	2.5839	1.7784	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.667	C1	C2	H6	109.779
C1	C2	H7	109.779	C2	C1	N3	124.058
C2	C1	H4	117.765	N3	C1	H4	118.178
H5	C2	H6	109.311	H5	C2	H7	109.311
H6	C2	H7	107.945

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

using model chemistry: wB97X-D/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	-0.081
2	C	-0.338
3	N	-0.141
4	H	0.137
5	H	0.146
6	H	0.138
7	H	0.138

	x	y	z	Total
	-2.920	-0.467	0.000	2.957
CHELPG
AIM
ESP

	x	y	z
x	5.554	0.333	0.000
y	0.333	4.163	0.000
z	0.000	0.000	3.361

<r²>	46.230
(<r²>)^1/2	6.799

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

using model chemistry: wB97X-D/TZVP

States and conformations

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