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	hartrees
Energy at 0K	-202.827041
Energy at 298.15K	-202.831544
HF Energy	-202.827041
Nuclear repulsion energy	106.500528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3024	3.63
2	A'	3065	2938	22.52
3	A'	2120	2033	348.51
4	A'	1563	1499	17.23
5	A'	1487	1425	11.28
6	A'	1224	1174	125.28
7	A'	1156	1108	12.56
8	A'	852	817	7.99
9	A'	663	635	11.54
10	A'	249	238	7.19
11	A"	3136	3007	19.63
12	A"	1559	1495	10.72
13	A"	1113	1067	0.06
14	A"	532	510	10.41
15	A"	80	77	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	-1.589	0.000
N2	0.704	-0.318	0.000
N3	0.000	0.731	0.000
N4	-0.495	1.768	0.000
H5	0.625	-2.397	0.000
H6	-0.731	-1.665	0.894
H7	-0.731	-1.665	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.5055	2.3217	3.3790	1.0883	1.0944	1.0944
N2	1.5055		1.2630	2.4056	2.0796	2.1608	2.1608
N3	2.3217	1.2630		1.1490	3.1889	2.6591	2.6591
N4	3.3790	2.4056	1.1490		4.3120	3.5547	3.5547
H5	1.0883	2.0796	3.1889	4.3120		1.7812	1.7812
H6	1.0944	2.1608	2.6591	3.5547	1.7812		1.7884
H7	1.0944	2.1608	2.6591	3.5547	1.7812	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.696	N2	C1	H5	105.471
N2	C1	H6	111.448	N2	C1	H7	111.448
N2	N3	N4	171.648	H5	C1	H6	109.390
H5	C1	H7	109.390	H6	C1	H7	109.593

All results from a given calculation for CH₃N₃ (methyl azide)

using model chemistry: M06-2X/3-21G

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	-0.427
2	N	-0.249
3	N	0.012
4	N	-0.020
5	H	0.244
6	H	0.220
7	H	0.220

	x	y	z	Total
	-1.153	-2.090	0.000	2.386
CHELPG
AIM
ESP

	x	y	z
x	3.112	-1.342	0.000
y	-1.342	6.933	0.000
z	0.000	0.000	2.249

<r²>	75.905
(<r²>)^1/2	8.712

All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₃N₃ (methyl azide)