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	hartrees
Energy at 0K	-203.953381
Energy at 298.15K	-203.957953
HF Energy	-203.953381
Nuclear repulsion energy	107.701218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3049	7.77
2	A'	2950	2914	46.05
3	A'	2185	2158	431.52
4	A'	1442	1425	16.75
5	A'	1398	1382	4.76
6	A'	1322	1306	92.98
7	A'	1108	1095	12.05
8	A'	903	892	16.52
9	A'	658	650	10.01
10	A'	242	239	6.57
11	A"	3011	2974	25.76
12	A"	1443	1425	7.58
13	A"	1068	1055	0.11
14	A"	567	561	5.98
15	A"	112	110	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	-1.578	0.000
N2	0.668	-0.309	0.000
N3	0.000	0.724	0.000
N4	-0.491	1.756	0.000
H5	0.661	-2.382	0.000
H6	-0.710	-1.675	0.897
H7	-0.710	-1.675	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.4726	2.3034	3.3594	1.0938	1.1007	1.1007
N2	1.4726		1.2307	2.3688	2.0727	2.1376	2.1376
N3	2.3034	1.2307		1.1430	3.1759	2.6581	2.6581
N4	3.3594	2.3688	1.1430		4.2959	3.5535	3.5535
H5	1.0938	2.0727	3.1759	4.2959		1.7847	1.7847
H6	1.1007	2.1376	2.6581	3.5535	1.7847		1.7948
H7	1.1007	2.1376	2.6581	3.5535	1.7847	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.588	N2	C1	H5	106.805
N2	C1	H6	111.521	N2	C1	H7	111.521
N2	N3	N4	172.571	H5	C1	H6	108.834
H5	C1	H7	108.834	H6	C1	H7	109.234

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.174
2	N	-0.260
3	N	0.325
4	N	-0.219
5	H	0.111
6	H	0.108
7	H	0.108

	x	y	z	Total
	-0.540	-2.365	0.000	2.425
CHELPG
AIM
ESP

	x	y	z
x	4.444	-1.300	0.000
y	-1.300	8.260	0.000
z	0.000	0.000	3.719

<r²>	75.218
(<r²>)^1/2	8.673

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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