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	hartrees
Energy at 0K	-133.282362
Energy at 298.15K	-133.286201
HF Energy	-133.282362
Nuclear repulsion energy	63.176144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3051	17.08
2	A'	3050	2932	9.26
3	A'	3025	2908	25.43
4	A'	1653	1589	0.42
5	A'	1498	1440	17.44
6	A'	1419	1364	13.87
7	A'	1263	1214	1.36
8	A'	1066	1024	13.01
9	A'	925	889	3.34
10	A'	427	411	16.63
11	A"	3132	3011	21.30
12	A"	1506	1448	18.78
13	A"	1079	1037	0.50
14	A"	763	733	24.11
15	A"	175	168	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.486	0.000
C2	-0.861	-0.771	0.000
N3	1.280	0.500	0.000
H4	-0.543	1.445	0.000
H5	-0.242	-1.673	0.000
H6	-1.506	-0.779	0.888
H7	-1.506	-0.779	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5230	1.2803	1.1026	2.1724	2.1578	2.1578
C2	1.5230		2.4896	2.2389	1.0937	1.0977	1.0977
N3	1.2803	2.4896		2.0537	2.6534	3.1919	3.1919
H4	1.1026	2.2389	2.0537		3.1330	2.5815	2.5815
H5	2.1724	1.0937	2.6534	3.1330		1.7846	1.7846
H6	2.1578	1.0977	3.1919	2.5815	1.7846		1.7754
H7	2.1578	1.0977	3.1919	2.5815	1.7846	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.175	C1	C2	H6	109.784
C1	C2	H7	109.784	C2	C1	N3	125.045
C2	C1	H4	116.101	N3	C1	H4	118.854
H5	C2	H6	109.050	H5	C2	H7	109.050
H6	C2	H7	107.931

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

using model chemistry: B3LYP/LANL2DZ

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	-0.185
2	C	-0.625
3	N	-0.088
4	H	0.222
5	H	0.233
6	H	0.222
7	H	0.222

	x	y	z	Total
	-3.119	-0.446	0.000	3.151
CHELPG
AIM
ESP

	x	y	z
x	5.059	0.340	0.000
y	0.340	3.562	0.000
z	0.000	0.000	2.676

<r²>	47.332
(<r²>)^1/2	6.880

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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