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	hartrees
Energy at 0K	-203.742031
Energy at 298.15K	-203.746521
HF Energy	-203.570261
Nuclear repulsion energy	105.537457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3211	8.17
2	A'	3066	3066	40.57
3	A'	2061	2061	305.12
4	A'	1553	1553	16.51
5	A'	1500	1500	15.40
6	A'	1278	1278	88.79
7	A'	1164	1164	13.29
8	A'	848	848	7.36
9	A'	601	601	18.64
10	A'	244	244	9.95
11	A"	3140	3140	28.62
12	A"	1552	1552	9.69
13	A"	1136	1136	0.04
14	A"	447	447	5.39
15	A"	132	132	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	-0.683	0.000
N2	0.000	-0.716	0.000
N3	0.639	0.366	0.000
N4	1.434	1.234	0.000
H5	-1.808	-1.723	0.000
H6	-1.881	-0.185	0.894
H7	-1.881	-0.185	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4912	2.3744	3.4972	1.0880	1.0948	1.0948
N2	1.4912		1.2569	2.4209	2.0698	2.1492	2.1492
N3	2.3744	1.2569		1.1771	3.2181	2.7306	2.7306
N4	3.4972	2.4209	1.1771		4.3887	3.7156	3.7156
H5	1.0880	2.0698	3.2181	4.3887		1.7803	1.7803
H6	1.0948	2.1492	2.7306	3.7156	1.7803		1.7878
H7	1.0948	2.1492	2.7306	3.7156	1.7803	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	119.298	N2	C1	H5	105.676
N2	C1	H6	111.504	N2	C1	H7	111.504
N2	N3	N4	168.115	H5	C1	H6	109.291
H5	C1	H7	109.291	H6	C1	H7	109.476

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

using model chemistry: B2PLYP/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	-0.274
2	N	-0.227
3	N	0.054
4	N	-0.084
5	H	0.189
6	H	0.170
7	H	0.170

	x	y	z	Total
	-2.850	-0.460	0.000	2.887
CHELPG
AIM
ESP

	x	y	z
x	5.623	2.558	0.000
y	2.558	5.479	0.000
z	0.000	0.000	2.586

<r²>	78.686
(<r²>)^1/2	8.871

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

using model chemistry: B2PLYP/6-31G

States and conformations

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