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	hartrees
Energy at 0K	-133.259924
Energy at 298.15K	-133.263784
HF Energy	-133.259924
Nuclear repulsion energy	63.862122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3060	5.38
2	A'	3051	2944	7.95
3	A'	2975	2871	19.97
4	A'	1751	1690	1.81
5	A'	1441	1391	11.36
6	A'	1361	1313	3.35
7	A'	1227	1184	1.55
8	A'	1051	1014	10.23
9	A'	919	887	3.56
10	A'	423	408	16.93
11	A"	3131	3022	6.58
12	A"	1448	1397	10.02
13	A"	1050	1013	0.14
14	A"	741	715	10.48
15	A"	196	189	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.480	0.000
C2	-0.839	-0.773	0.000
N3	1.251	0.508	0.000
H4	-0.548	1.447	0.000
H5	-0.201	-1.667	0.000
H6	-1.489	-0.789	0.889
H7	-1.489	-0.789	-0.889

	C1	C2	N3	H4	H5	H6	H7
C1		1.5082	1.2517	1.1115	2.1570	2.1494	2.1494
C2	1.5082		2.4514	2.2392	1.0979	1.1017	1.1017
N3	1.2517	2.4514		2.0301	2.6156	3.1598	3.1598
H4	1.1115	2.2392	2.0301		3.1336	2.5840	2.5840
H5	2.1570	1.0979	2.6156	3.1336		1.7943	1.7943
H6	2.1494	1.1017	3.1598	2.5840	1.7943		1.7776
H7	2.1494	1.1017	3.1598	2.5840	1.7943	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.737	C1	C2	H6	109.913
C1	C2	H7	109.913	C2	C1	N3	125.041
C2	C1	H4	116.659	N3	C1	H4	118.301
H5	C2	H6	109.325	H5	C2	H7	109.325
H6	C2	H7	107.566

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.043
2	C	-0.073
3	N	-0.150
4	H	0.056
5	H	0.067
6	H	0.072
7	H	0.072

	x	y	z	Total
	-2.675	-0.449	0.000	2.713
CHELPG
AIM
ESP

	x	y	z
x	5.041	0.346	0.000
y	0.346	4.000	0.000
z	0.000	0.000	2.864

<r²>	46.334
(<r²>)^1/2	6.807

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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