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	hartrees
Energy at 0K	-204.051485
Energy at 298.15K	-204.056072
HF Energy	-204.051485
Nuclear repulsion energy	107.933991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3056	11.55
2	A'	2960	2921	52.05
3	A'	2188	2160	463.26
4	A'	1465	1446	13.63
5	A'	1420	1402	7.86
6	A'	1316	1299	109.25
7	A'	1125	1110	10.28
8	A'	889	878	17.27
9	A'	659	651	10.76
10	A'	245	241	6.20
11	A"	3020	2981	31.50
12	A"	1467	1448	7.05
13	A"	1086	1071	0.36
14	A"	566	559	4.67
15	A"	114	112	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	-1.576	0.000
N2	0.672	-0.304	0.000
N3	0.000	0.723	0.000
N4	-0.503	1.748	0.000
H5	0.668	-2.374	0.000
H6	-0.702	-1.671	0.894
H7	-0.702	-1.671	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4755	2.3009	3.3522	1.0895	1.0967	1.0967
N2	1.4755		1.2272	2.3646	2.0702	2.1345	2.1345
N3	2.3009	1.2272		1.1419	3.1683	2.6501	2.6501
N4	3.3522	2.3646	1.1419		4.2852	3.5394	3.5394
H5	1.0895	2.0702	3.1683	4.2852		1.7808	1.7808
H6	1.0967	2.1345	2.6501	3.5394	1.7808		1.7889
H7	1.0967	2.1345	2.6501	3.5394	1.7808	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.322	N2	C1	H5	106.786
N2	C1	H6	111.376	N2	C1	H7	111.376
N2	N3	N4	172.539	H5	C1	H6	108.975
H5	C1	H7	108.975	H6	C1	H7	109.272

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.028
2	N	-0.560
3	N	0.879
4	N	-0.716
5	H	0.121
6	H	0.125
7	H	0.125

	x	y	z	Total
	-0.543	-2.371	0.000	2.432
CHELPG
AIM
ESP

	x	y	z
x	4.833	-1.259	0.000
y	-1.259	8.554	0.000
z	0.000	0.000	4.062

<r²>	74.876
(<r²>)^1/2	8.653

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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