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	hartrees
Energy at 0K	-202.714729
Energy at 298.15K	-202.719210
HF Energy	-202.714729
Nuclear repulsion energy	105.328358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3073	7.81
2	A'	2970	2943	34.89
3	A'	1971	1954	224.68
4	A'	1510	1496	16.84
5	A'	1427	1414	13.11
6	A'	1192	1181	69.45
7	A'	1105	1094	9.44
8	A'	808	801	5.21
9	A'	629	623	12.19
10	A'	241	239	7.32
11	A"	3033	3006	26.37
12	A"	1511	1498	9.99
13	A"	1066	1056	0.83
14	A"	501	496	5.57
15	A"	116	115	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.127	-1.612	0.000
N2	0.678	-0.339	0.000
N3	0.000	0.730	0.000
N4	-0.439	1.822	0.000
H5	0.608	-2.429	0.000
H6	-0.760	-1.693	0.902
H7	-0.760	-1.693	-0.902

	C1	N2	N3	N4	H5	H6	H7
C1		1.5062	2.3458	3.4484	1.0985	1.1046	1.1046
N2	1.5062		1.2663	2.4331	2.0910	2.1707	2.1707
N3	2.3458	1.2663		1.1769	3.2171	2.6944	2.6944
N4	3.4484	2.4331	1.1769		4.3781	3.6425	3.6425
H5	1.0985	2.0910	3.2171	4.3781		1.7959	1.7959
H6	1.1046	2.1707	2.6944	3.6425	1.7959		1.8037
H7	1.1046	2.1707	2.6944	3.6425	1.7959	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.306	N2	C1	H5	105.724
N2	C1	H6	111.567	N2	C1	H7	111.567
N2	N3	N4	169.534	H5	C1	H6	109.206
H5	C1	H7	109.206	H6	C1	H7	109.466

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

using model chemistry: PBEPBE/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	-0.469
2	N	-0.217
3	N	0.029
4	N	-0.052
5	H	0.248
6	H	0.231
7	H	0.231

	x	y	z	Total
	-0.873	-2.381	0.000	2.536
CHELPG
AIM
ESP

	x	y	z
x	3.092	-1.160	0.000
y	-1.160	7.165	0.000
z	0.000	0.000	2.341

<r²>	77.522
(<r²>)^1/2	8.805

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

using model chemistry: PBEPBE/3-21G

States and conformations

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