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	hartrees
Energy at 0K	-133.093534
Energy at 298.15K	-133.097361
HF Energy	-133.093534
Nuclear repulsion energy	63.226901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3067	9.49
2	A'	2990	2948	7.95
3	A'	2925	2884	24.49
4	A'	1647	1624	0.13
5	A'	1473	1453	12.63
6	A'	1385	1366	8.07
7	A'	1246	1229	1.06
8	A'	1043	1029	11.03
9	A'	915	902	3.25
10	A'	425	419	14.93
11	A"	3066	3023	10.62
12	A"	1480	1459	14.40
13	A"	1055	1041	0.07
14	A"	742	732	18.03
15	A"	178	176	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.484	0.000
C2	-0.856	-0.770	0.000
N3	1.276	0.502	0.000
H4	-0.553	1.447	0.000
H5	-0.226	-1.672	0.000
H6	-1.507	-0.784	0.892
H7	-1.507	-0.784	-0.892

	C1	C2	N3	H4	H5	H6	H7
C1		1.5181	1.2756	1.1110	2.1673	2.1621	2.1621
C2	1.5181		2.4821	2.2383	1.1001	1.1043	1.1043
N3	1.2756	2.4821		2.0583	2.6416	3.1926	3.1926
H4	1.1110	2.2383	2.0583		3.1364	2.5859	2.5859
H5	2.1673	1.1001	2.6416	3.1364		1.7960	1.7960
H6	2.1621	1.1043	3.1926	2.5859	1.7960		1.7833
H7	2.1621	1.1043	3.1926	2.5859	1.7960	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.727	C1	C2	H6	110.063
C1	C2	H7	110.063	C2	C1	N3	125.134
C2	C1	H4	115.851	N3	C1	H4	119.015
H5	C2	H6	109.119	H5	C2	H7	109.119
H6	C2	H7	107.688

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

using model chemistry: PBEPBE/6-31G

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	-0.020
2	C	-0.490
3	N	-0.223
4	H	0.177
5	H	0.188
6	H	0.184
7	H	0.184

	x	y	z	Total
	-2.849	-0.461	0.000	2.886
CHELPG
AIM
ESP

	x	y	z
x	5.133	0.338	0.000
y	0.338	3.784	0.000
z	0.000	0.000	2.625

<r²>	47.155
(<r²>)^1/2	6.867

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

using model chemistry: PBEPBE/6-31G

States and conformations

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