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	hartrees
Energy at 0K	-204.067743
Energy at 298.15K	-204.072369
HF Energy	-204.067743
Nuclear repulsion energy	108.270838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3057	7.95
2	A'	3042	2915	46.09
3	A'	2294	2198	557.23
4	A'	1473	1411	24.07
5	A'	1432	1372	1.41
6	A'	1372	1315	126.11
7	A'	1143	1095	12.93
8	A'	954	914	18.00
9	A'	672	644	8.93
10	A'	248	238	6.02
11	A"	3118	2988	25.63
12	A"	1473	1411	8.52
13	A"	1096	1051	0.34
14	A"	579	555	5.89
15	A"	109	105	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.562	0.000
N2	0.680	-0.303	0.000
N3	0.000	0.720	0.000
N4	-0.517	1.733	0.000
H5	0.671	-2.365	0.000
H6	-0.698	-1.657	0.897
H7	-0.698	-1.657	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.4658	2.2836	3.3258	1.0920	1.0990	1.0990
N2	1.4658		1.2285	2.3620	2.0620	2.1303	2.1303
N3	2.2836	1.2285		1.1374	3.1571	2.6351	2.6351
N4	3.3258	2.3620	1.1374		4.2668	3.5118	3.5118
H5	1.0920	2.0620	3.1571	4.2668		1.7829	1.7829
H6	1.0990	2.1303	2.6351	3.5118	1.7829		1.7935
H7	1.0990	2.1303	2.6351	3.5118	1.7829	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.610	N2	C1	H5	106.526
N2	C1	H6	111.516	N2	C1	H7	111.516
N2	N3	N4	173.422	H5	C1	H6	108.916
H5	C1	H7	108.916	H6	C1	H7	109.356

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.721
2	N	-0.498
3	N	0.663
4	N	-0.562
5	H	-0.202
6	H	-0.061
7	H	-0.061

	x	y	z	Total
	-0.646	-2.217	0.000	2.309
CHELPG
AIM
ESP

	x	y	z
x	4.775	-1.281	0.000
y	-1.281	8.312	0.000
z	0.000	0.000	4.008

<r²>	74.242
(<r²>)^1/2	8.616

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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