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	hartrees
Energy at 0K	-202.697951
Energy at 298.15K	-202.702520
HF Energy	-202.697951
Nuclear repulsion energy	106.636652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3067	6.44
2	A'	3058	2937	30.63
3	A'	2090	2007	316.67
4	A'	1555	1493	18.52
5	A'	1478	1420	11.37
6	A'	1249	1199	95.20
7	A'	1149	1103	11.59
8	A'	853	819	7.03
9	A'	661	635	12.35
10	A'	250	240	7.59
11	A"	3125	3001	23.99
12	A"	1558	1496	11.50
13	A"	1107	1063	0.48
14	A"	536	515	8.61
15	A"	115	110	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.109	-1.592	0.000
N2	0.683	-0.324	0.000
N3	0.000	0.727	0.000
N4	-0.467	1.782	0.000
H5	0.622	-2.399	0.000
H6	-0.737	-1.675	0.895
H7	-0.737	-1.675	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.4949	2.3210	3.3929	1.0900	1.0962	1.0962
N2	1.4949		1.2531	2.3999	2.0763	2.1545	2.1545
N3	2.3210	1.2531		1.1544	3.1875	2.6669	2.6669
N4	3.3929	2.3999	1.1544		4.3214	3.5814	3.5814
H5	1.0900	2.0763	3.1875	4.3214		1.7815	1.7815
H6	1.0962	2.1545	2.6669	3.5814	1.7815		1.7897
H7	1.0962	2.1545	2.6669	3.5814	1.7815	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.976	N2	C1	H5	105.816
N2	C1	H6	111.584	N2	C1	H7	111.584
N2	N3	N4	170.863	H5	C1	H6	109.155
H5	C1	H7	109.155	H6	C1	H7	109.442

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

using model chemistry: PBE1PBE/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	-0.485
2	N	-0.246
3	N	0.031
4	N	-0.041
5	H	0.261
6	H	0.240
7	H	0.240

	x	y	z	Total
	-1.011	-2.276	0.000	2.491
CHELPG
AIM
ESP

	x	y	z
x	3.076	-1.249	0.000
y	-1.249	6.902	0.000
z	0.000	0.000	2.288

<r²>	75.929
(<r²>)^1/2	8.714

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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