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	hartrees
Energy at 0K	-133.252563
Energy at 298.15K	-133.256412
HF Energy	-133.252563
Nuclear repulsion energy	63.941703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3041	7.51
2	A'	3065	2932	7.70
3	A'	3006	2876	22.01
4	A'	1757	1680	1.16
5	A'	1498	1433	10.30
6	A'	1407	1346	4.39
7	A'	1264	1209	1.14
8	A'	1067	1021	10.64
9	A'	925	885	2.88
10	A'	430	411	16.76
11	A"	3135	3000	9.59
12	A"	1503	1438	10.57
13	A"	1073	1027	0.08
14	A"	747	715	11.15
15	A"	185	177	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-0.839	-0.773	0.000
N3	1.251	0.506	0.000
H4	-0.546	1.442	0.000
H5	-0.205	-1.661	0.000
H6	-1.486	-0.790	0.885
H7	-1.486	-0.790	-0.885

	C1	C2	N3	H4	H5	H6	H7
C1		1.5101	1.2515	1.1035	2.1537	2.1475	2.1475
C2	1.5101		2.4506	2.2339	1.0922	1.0961	1.0961
N3	1.2515	2.4506		2.0259	2.6109	3.1553	3.1553
H4	1.1035	2.2339	2.0259		3.1219	2.5788	2.5788
H5	2.1537	1.0922	2.6109	3.1219		1.7843	1.7843
H6	2.1475	1.0961	3.1553	2.5788	1.7843		1.7698
H7	2.1475	1.0961	3.1553	2.5788	1.7843	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.691	C1	C2	H6	109.961
C1	C2	H7	109.961	C2	C1	N3	124.839
C2	C1	H4	116.598	N3	C1	H4	118.563
H5	C2	H6	109.249	H5	C2	H7	109.249
H6	C2	H7	107.669

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

using model chemistry: B3PW91/6-31G*

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	0.059
2	C	-0.559
3	N	-0.288
4	H	0.185
5	H	0.207
6	H	0.198
7	H	0.198

	x	y	z	Total
	-2.759	-0.438	0.000	2.794
CHELPG
AIM
ESP

	x	y	z
x	4.959	0.319	0.000
y	0.319	3.748	0.000
z	0.000	0.000	2.691

<r²>	46.248
(<r²>)^1/2	6.801

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

using model chemistry: B3PW91/6-31G*

States and conformations

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