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	hartrees
Energy at 0K	-203.951307
Energy at 298.15K	-203.955919
HF Energy	-203.721790
Nuclear repulsion energy	107.815222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3190	12.98
2	A'	3050	3050	49.88
3	A'	2197	2197	414.42
4	A'	1527	1527	16.55
5	A'	1479	1479	13.82
6	A'	1336	1336	99.43
7	A'	1167	1167	11.23
8	A'	928	928	17.75
9	A'	662	662	11.25
10	A'	244	244	7.41
11	A"	3116	3116	36.03
12	A"	1528	1528	8.60
13	A"	1130	1130	0.28
14	A"	554	554	9.21
15	A"	122	122	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	-1.573	0.000
N2	0.677	-0.310	0.000
N3	0.000	0.721	0.000
N4	-0.501	1.752	0.000
H5	0.655	-2.373	0.000
H6	-0.705	-1.665	0.891
H7	-0.705	-1.665	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4723	2.2952	3.3518	1.0860	1.0929	1.0929
N2	1.4723		1.2327	2.3743	2.0636	2.1307	2.1307
N3	2.2952	1.2327		1.1466	3.1624	2.6424	2.6424
N4	3.3518	2.3743	1.1466		4.2841	3.5372	3.5372
H5	1.0860	2.0636	3.1624	4.2841		1.7737	1.7737
H6	1.0929	2.1307	2.6424	3.5372	1.7737		1.7829
H7	1.0929	2.1307	2.6424	3.5372	1.7737	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.817	N2	C1	H5	106.558
N2	C1	H6	111.466	N2	C1	H7	111.466
N2	N3	N4	172.604	H5	C1	H6	108.983
H5	C1	H7	108.983	H6	C1	H7	109.298

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

using model chemistry: B2PLYP/6-311G*

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	-0.511
2	N	-0.260
3	N	0.232
4	N	-0.155
5	H	0.241
6	H	0.226
7	H	0.226

	x	y	z	Total
	-0.722	-2.304	0.000	2.414
CHELPG
AIM
ESP

	x	y	z
x	3.764	-1.389	0.000
y	-1.389	7.420	0.000
z	0.000	0.000	2.908

<r²>	74.833
(<r²>)^1/2	8.651

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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