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	hartrees
Energy at 0K	-203.086158
Energy at 298.15K	-203.090745
HF Energy	-203.086158
Nuclear repulsion energy	108.773343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3051	3.00
2	A'	2942	2910	40.07
3	A'	2277	2252	452.14
4	A'	1431	1416	50.73
5	A'	1399	1384	6.47
6	A'	1367	1352	40.73
7	A'	1101	1089	12.29
8	A'	956	946	19.41
9	A'	669	662	10.12
10	A'	240	237	7.62
11	A"	3005	2973	16.51
12	A"	1420	1404	10.24
13	A"	1062	1050	0.01
14	A"	585	579	8.72
15	A"	101	100	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.437	-0.618	0.000
N2	0.000	-0.715	0.000
N3	0.649	0.310	0.000
N4	1.363	1.197	0.000
H5	-1.838	-1.637	0.000
H6	-1.814	-0.097	0.896
H7	-1.814	-0.097	-0.896

	C1	N2	N3	N4	H5	H6	H7
C1		1.4407	2.2841	3.3376	1.0949	1.1025	1.1025
N2	1.4407		1.2138	2.3484	2.0563	2.1151	2.1151
N3	2.2841	1.2138		1.1383	3.1591	2.6523	2.6523
N4	3.3376	2.3484	1.1383		4.2756	3.5454	3.5454
H5	1.0949	2.0563	3.1591	4.2756		1.7819	1.7819
H6	1.1025	2.1151	2.6523	3.5454	1.7819		1.7916
H7	1.1025	2.1151	2.6523	3.5454	1.7819	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.489	N2	C1	H5	107.598
N2	C1	H6	111.850	N2	C1	H7	111.850
N2	N3	N4	173.497	H5	C1	H6	108.374
H5	C1	H7	108.374	H6	C1	H7	108.679

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

using model chemistry: LSDA/cc-pVTZ

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	-0.219
2	N	-0.182
3	N	0.189
4	N	-0.129
5	H	0.125
6	H	0.108
7	H	0.108

	x	y	z	Total
	-2.420	-0.626	0.000	2.499
CHELPG
AIM
ESP

	x	y	z
x	6.316	2.242	0.000
y	2.242	5.878	0.000
z	0.000	0.000	3.470

<r²>	74.190
(<r²>)^1/2	8.613

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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