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	hartrees
Energy at 0K	-133.133485
Energy at 298.15K	-133.137282
HF Energy	-133.133485
Nuclear repulsion energy	63.452619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3079	5.46
2	A'	2977	2960	7.77
3	A'	2861	2845	23.12
4	A'	1693	1683	0.94
5	A'	1392	1384	10.44
6	A'	1308	1301	2.58
7	A'	1179	1172	1.13
8	A'	1009	1003	8.58
9	A'	890	885	3.84
10	A'	404	402	15.32
11	A"	3054	3036	6.02
12	A"	1399	1391	9.25
13	A"	1007	1001	0.08
14	A"	712	708	10.10
15	A"	197	196	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.842	-0.780	0.000
N3	1.259	0.517	0.000
H4	-0.566	1.450	0.000
H5	-0.199	-1.679	0.000
H6	-1.498	-0.796	0.894
H7	-1.498	-0.796	-0.894

	C1	C2	N3	H4	H5	H6	H7
C1		1.5159	1.2595	1.1222	2.1688	2.1621	2.1621
C2	1.5159		2.4690	2.2468	1.1055	1.1096	1.1096
N3	1.2595	2.4690		2.0493	2.6358	3.1822	3.1822
H4	1.1222	2.2468	2.0493		3.1503	2.5910	2.5910
H5	2.1688	1.1055	2.6358	3.1503		1.8080	1.8080
H6	2.1621	1.1096	3.1822	2.5910	1.8080		1.7888
H7	2.1621	1.1096	3.1822	2.5910	1.8080	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.682	C1	C2	H6	109.912
C1	C2	H7	109.912	C2	C1	N3	125.391
C2	C1	H4	115.990	N3	C1	H4	118.619
H5	C2	H6	109.419	H5	C2	H7	109.419
H6	C2	H7	107.434

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.044
2	C	-0.047
3	N	-0.132
4	H	0.041
5	H	0.055
6	H	0.063
7	H	0.063

	x	y	z	Total
	-2.607	-0.480	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	5.220	0.383	0.000
y	0.383	4.208	0.000
z	0.000	0.000	2.929

<r²>	46.849
(<r²>)^1/2	6.845

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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