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	hartrees
Energy at 0K	-202.876079
Energy at 298.15K	-202.880641
HF Energy	-202.876079
Nuclear repulsion energy	106.650325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3038	6.80
2	A'	3065	2910	30.83
3	A'	2086	1981	317.25
4	A'	1559	1481	18.21
5	A'	1483	1408	11.86
6	A'	1245	1182	97.64
7	A'	1152	1094	10.72
8	A'	849	806	7.09
9	A'	659	626	12.66
10	A'	251	238	7.58
11	A"	3131	2974	24.58
12	A"	1564	1485	11.36
13	A"	1110	1054	0.44
14	A"	535	508	8.67
15	A"	115	109	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.111	-1.593	0.000
N2	0.682	-0.324	0.000
N3	0.000	0.727	0.000
N4	-0.465	1.783	0.000
H5	0.621	-2.399	0.000
H6	-0.737	-1.675	0.894
H7	-0.737	-1.675	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4959	2.3225	3.3941	1.0886	1.0947	1.0947
N2	1.4959		1.2531	2.3991	2.0754	2.1538	2.1538
N3	2.3225	1.2531		1.1537	3.1869	2.6672	2.6672
N4	3.3941	2.3991	1.1537		4.3203	3.5822	3.5822
H5	1.0886	2.0754	3.1869	4.3203		1.7796	1.7796
H6	1.0947	2.1538	2.6672	3.5822	1.7796		1.7879
H7	1.0947	2.1538	2.6672	3.5822	1.7796	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.027	N2	C1	H5	105.764
N2	C1	H6	111.545	N2	C1	H7	111.545
N2	N3	N4	170.805	H5	C1	H6	109.195
H5	C1	H7	109.195	H6	C1	H7	109.493

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

using model chemistry: mPW1PW91/3-21G*

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	-0.481
2	N	-0.248
3	N	0.034
4	N	-0.043
5	H	0.260
6	H	0.239
7	H	0.239

	x	y	z	Total
	-1.017	-2.290	0.000	2.505
CHELPG
AIM
ESP

	x	y	z
x	3.065	-1.244	0.000
y	-1.244	6.897	0.000
z	0.000	0.000	2.280

<r²>	75.912
(<r²>)^1/2	8.713

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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