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	hartrees
Energy at 0K	-204.054085
Energy at 298.15K	-204.058704
HF Energy	-204.054085
Nuclear repulsion energy	108.330078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3061	7.32
2	A'	3040	2913	45.67
3	A'	2320	2223	466.98
4	A'	1473	1412	24.08
5	A'	1436	1376	1.89
6	A'	1385	1327	114.32
7	A'	1143	1096	13.10
8	A'	963	923	20.03
9	A'	679	650	8.91
10	A'	250	240	6.41
11	A"	3116	2986	27.12
12	A"	1472	1410	7.75
13	A"	1095	1049	0.09
14	A"	589	565	12.59
15	A"	100	96	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.071	-1.560	0.000
N2	0.678	-0.304	0.000
N3	0.000	0.719	0.000
N4	-0.512	1.735	0.000
H5	0.668	-2.367	0.000
H6	-0.703	-1.662	0.897
H7	-0.703	-1.662	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.4620	2.2798	3.3235	1.0945	1.1021	1.1021
N2	1.4620		1.2272	2.3601	2.0631	2.1344	2.1344
N3	2.2798	1.2272		1.1371	3.1575	2.6396	2.6396
N4	3.3235	2.3601	1.1371		4.2678	3.5180	3.5180
H5	1.0945	2.0631	3.1575	4.2678		1.7838	1.7838
H6	1.1021	2.1344	2.6396	3.5180	1.7838		1.7937
H7	1.1021	2.1344	2.6396	3.5180	1.7838	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.661	N2	C1	H5	106.723
N2	C1	H6	111.933	N2	C1	H7	111.933
N2	N3	N4	173.208	H5	C1	H6	108.598
H5	C1	H7	108.598	H6	C1	H7	108.934

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

using model chemistry: mPW1PW91/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	0.019
2	N	-0.311
3	N	0.302
4	N	-0.200
5	H	0.069
6	H	0.060
7	H	0.060

	x	y	z	Total
	-0.682	-2.116	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	3.610	-1.291	0.000
y	-1.291	7.241	0.000
z	0.000	0.000	2.812

<r²>	73.880
(<r²>)^1/2	8.595

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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