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	hartrees
Energy at 0K	-132.518843
Energy at 298.15K	-132.522801
HF Energy	-132.518843
Nuclear repulsion energy	64.242175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2972	17.00
2	A'	3191	2899	11.63
3	A'	3175	2885	22.47
4	A'	1657	1505	9.32
5	A'	1587	1442	3.69
6	A'	1524	1385	2.83
7	A'	1345	1222	3.01
8	A'	1157	1052	13.41
9	A'	961	873	2.74
10	A'	477	433	21.05
11	A"	3234	2938	21.47
12	A"	1599	1453	9.73
13	A"	1153	1048	1.83
14	A"	794	721	9.77
15	A"	178	162	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.488	0.000
C2	-0.845	-0.759	0.000
N3	1.252	0.482	0.000
H4	-0.504	1.450	0.000
H5	-0.223	-1.643	0.000
H6	-1.483	-0.774	0.877
H7	-1.483	-0.774	-0.877

	C1	C2	N3	H4	H5	H6	H7
C1		1.5064	1.2518	1.0858	2.1429	2.1355	2.1355
C2	1.5064		2.4363	2.2351	1.0812	1.0843	1.0843
N3	1.2518	2.4363		2.0050	2.5865	3.1343	3.1343
H4	1.0858	2.2351	2.0050		3.1059	2.5832	2.5832
H5	2.1429	1.0812	2.5865	3.1059		1.7640	1.7640
H6	2.1355	1.0843	3.1343	2.5832	1.7640		1.7535
H7	2.1355	1.0843	3.1343	2.5832	1.7640	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.750	C1	C2	H6	109.966
C1	C2	H7	109.966	C2	C1	N3	123.828
C2	C1	H4	118.226	N3	C1	H4	117.946
H5	C2	H6	109.096	H5	C2	H7	109.096
H6	C2	H7	107.908

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

using model chemistry: HF/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	-0.074
2	C	-0.221
3	N	-0.119
4	H	0.108
5	H	0.109
6	H	0.098
7	H	0.098

	x	y	z	Total
	-2.812	-0.329	0.000	2.831
CHELPG
AIM
ESP

	x	y	z
x	5.233	0.243	0.000
y	0.243	3.853	0.000
z	0.000	0.000	3.238

<r²>	46.279
(<r²>)^1/2	6.803

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

using model chemistry: HF/TZVP

States and conformations

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