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	hartrees
Energy at 0K	-133.230738
Energy at 298.15K	-133.234535
HF Energy	-133.230738
Nuclear repulsion energy	63.596787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3055	10.52
2	A'	2993	2941	12.02
3	A'	2922	2872	24.52
4	A'	1684	1655	2.53
5	A'	1449	1424	11.41
6	A'	1355	1332	3.07
7	A'	1221	1200	1.19
8	A'	1022	1005	9.69
9	A'	888	872	3.65
10	A'	421	414	16.68
11	A"	3064	3012	11.18
12	A"	1455	1430	10.89
13	A"	1035	1017	1.05
14	A"	724	712	12.97
15	A"	176	173	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.486	0.000
C2	-0.845	-0.779	0.000
N3	1.259	0.509	0.000
H4	-0.550	1.448	0.000
H5	-0.208	-1.670	0.000
H6	-1.492	-0.791	0.888
H7	-1.492	-0.791	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5205	1.2588	1.1086	2.1655	2.1550	2.1550
C2	1.5205		2.4661	2.2465	1.0952	1.0993	1.0993
N3	1.2588	2.4661		2.0377	2.6264	3.1691	3.1691
H4	1.1086	2.2465	2.0377		3.1368	2.5865	2.5865
H5	2.1655	1.0952	2.6264	3.1368		1.7918	1.7918
H6	2.1550	1.0993	3.1691	2.5865	1.7918		1.7769
H7	2.1550	1.0993	3.1691	2.5865	1.7918	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.637	C1	C2	H6	109.897
C1	C2	H7	109.897	C2	C1	N3	124.261
C2	C1	H4	117.266	N3	C1	H4	118.473
H5	C2	H6	109.287	H5	C2	H7	109.287
H6	C2	H7	107.783

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

using model chemistry: B97D3/6-31+G**

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	0.041
2	C	-0.538
3	N	-0.201
4	H	0.157
5	H	0.186
6	H	0.178
7	H	0.178

	x	y	z	Total
	-2.957	-0.492	0.000	2.997
CHELPG
AIM
ESP

	x	y	z
x	5.963	0.456	0.000
y	0.456	4.491	0.000
z	0.000	0.000	3.517

<r²>	47.038
(<r²>)^1/2	6.858

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

using model chemistry: B97D3/6-31+G**

States and conformations

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