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	hartrees
Energy at 0K	-204.016064
Energy at 298.15K	-204.020693
HF Energy	-203.751348
Nuclear repulsion energy	108.140685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3048	9.37
2	A'	3043	2919	44.40
3	A'	2193	2104	446.15
4	A'	1509	1448	13.99
5	A'	1457	1398	13.88
6	A'	1328	1274	110.85
7	A'	1155	1108	11.53
8	A'	924	886	18.37
9	A'	674	646	10.22
10	A'	245	235	6.89
11	A"	3107	2981	27.04
12	A"	1511	1449	6.89
13	A"	1119	1073	0.48
14	A"	577	554	7.64
15	A"	115	111	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.072	-1.567	0.000
N2	0.681	-0.304	0.000
N3	0.000	0.720	0.000
N4	-0.514	1.739	0.000
H5	0.660	-2.366	0.000
H6	-0.697	-1.658	0.889
H7	-0.697	-1.658	-0.889

	C1	N2	N3	N4	H5	H6	H7
C1		1.4713	2.2887	3.3357	1.0836	1.0903	1.0903
N2	1.4713		1.2295	2.3664	2.0626	2.1271	2.1271
N3	2.2887	1.2295		1.1411	3.1559	2.6332	2.6332
N4	3.3357	2.3664	1.1411		4.2695	3.5165	3.5165
H5	1.0836	2.0626	3.1559	4.2695		1.7698	1.7698
H6	1.0903	2.1271	2.6332	3.5165	1.7698		1.7783
H7	1.0903	2.1271	2.6332	3.5165	1.7698	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.573	N2	C1	H5	106.681
N2	C1	H6	111.402	N2	C1	H7	111.402
N2	N3	N4	173.149	H5	C1	H6	108.999
H5	C1	H7	108.999	H6	C1	H7	109.277

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.184
2	N	-0.222
3	N	0.193
4	N	-0.114
5	H	0.123
6	H	0.102
7	H	0.102

	x	y	z	Total
	-0.622	-2.248	0.000	2.333
CHELPG
AIM
ESP

	x	y	z
x	4.182	-1.335	0.000
y	-1.335	7.785	0.000
z	0.000	0.000	3.336

<r²>	74.391
(<r²>)^1/2	8.625

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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