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	hartrees
Energy at 0K	-203.633330
Energy at 298.15K	-203.638015
HF Energy	-202.889853
Nuclear repulsion energy	108.612391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3050	6.62
2	A'	3086	2923	32.38
3	A'	2340	2217	521.31
4	A'	1530	1449	15.12
5	A'	1485	1406	9.40
6	A'	1355	1284	150.68
7	A'	1178	1115	9.07
8	A'	969	917	18.85
9	A'	705	668	5.51
10	A'	253	240	5.44
11	A"	3160	2993	20.83
12	A"	1530	1449	6.14
13	A"	1134	1074	0.58
14	A"	622	589	10.77
15	A"	113	107	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.058	-1.543	0.000
N2	0.715	-0.287	0.000
N3	0.000	0.717	0.000
N4	-0.565	1.695	0.000
H5	0.669	-2.351	0.000
H6	-0.685	-1.631	0.891
H7	-0.685	-1.631	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4741	2.2604	3.2769	1.0872	1.0934	1.0934
N2	1.4741		1.2328	2.3595	2.0643	2.1351	2.1351
N3	2.2604	1.2328		1.1293	3.1403	2.6028	2.6028
N4	3.2769	2.3595	1.1293		4.2300	3.4447	3.4447
H5	1.0872	2.0643	3.1403	4.2300		1.7741	1.7741
H6	1.0934	2.1351	2.6028	3.4447	1.7741		1.7824
H7	1.0934	2.1351	2.6028	3.4447	1.7741	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	112.936	N2	C1	H5	106.430
N2	C1	H6	111.668	N2	C1	H7	111.668
N2	N3	N4	174.582	H5	C1	H6	108.894
H5	C1	H7	108.894	H6	C1	H7	109.188

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

using model chemistry: CCD/6-31G(2df,p)

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

using model chemistry: CCD/6-31G(2df,p)

States and conformations

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