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	hartrees
Energy at 0K	-204.097249
Energy at 298.15K	-204.101840
HF Energy	-204.097249
Nuclear repulsion energy	107.770811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3043	11.06
2	A'	3029	2911	44.50
3	A'	2264	2175	442.26
4	A'	1506	1447	14.48
5	A'	1462	1404	10.21
6	A'	1347	1294	118.60
7	A'	1151	1106	11.10
8	A'	924	888	18.65
9	A'	665	639	9.86
10	A'	247	237	6.30
11	A"	3093	2972	31.00
12	A"	1507	1448	6.08
13	A"	1111	1067	0.11
14	A"	574	551	12.70
15	A"	105	100	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	-1.573	0.000
N2	0.680	-0.307	0.000
N3	0.000	0.724	0.000
N4	-0.507	1.748	0.000
H5	0.662	-2.374	0.000
H6	-0.705	-1.672	0.893
H7	-0.705	-1.672	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4742	2.2975	3.3486	1.0895	1.0964	1.0964
N2	1.4742		1.2346	2.3733	2.0666	2.1394	2.1394
N3	2.2975	1.2346		1.1432	3.1672	2.6518	2.6518
N4	3.3486	2.3733	1.1432		4.2844	3.5400	3.5400
H5	1.0895	2.0666	3.1672	4.2844		1.7774	1.7774
H6	1.0964	2.1394	2.6518	3.5400	1.7774		1.7854
H7	1.0964	2.1394	2.6518	3.5400	1.7774	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.743	N2	C1	H5	106.464
N2	C1	H6	111.822	N2	C1	H7	111.822
N2	N3	N4	172.936	H5	C1	H6	108.805
H5	C1	H7	108.805	H6	C1	H7	109.015

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

using model chemistry: B3LYP/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	-0.175
2	N	-0.366
3	N	0.403
4	N	-0.267
5	H	0.144
6	H	0.131
7	H	0.131

	x	y	z	Total
	-0.728	-2.251	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	3.622	-1.321	0.000
y	-1.321	7.254	0.000
z	0.000	0.000	2.823

<r²>	74.688
(<r²>)^1/2	8.642

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

using model chemistry: B3LYP/6-31G**

States and conformations

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