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	hartrees
Energy at 0K	-204.001866
Energy at 298.15K	-204.006360
HF Energy	-204.001866
Nuclear repulsion energy	108.473133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3035	7.50
2	A'	3060	2909	38.26
3	A'	2353	2236	533.40
4	A'	1508	1433	19.51
5	A'	1462	1389	2.97
6	A'	1378	1309	155.53
7	A'	1155	1098	11.25
8	A'	968	920	21.26
9	A'	690	656	7.51
10	A'	243	231	5.98
11	A"	3133	2978	27.08
12	A"	1508	1433	6.97
13	A"	1114	1059	0.31
14	A"	609	579	15.49
15	A"	30	29	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	-1.551	0.000
N2	0.701	-0.293	0.000
N3	0.000	0.720	0.000
N4	-0.548	1.710	0.000
H5	0.673	-2.355	0.000
H6	-0.689	-1.644	0.892
H7	-0.689	-1.644	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4705	2.2717	3.2971	1.0881	1.0951	1.0951
N2	1.4705		1.2320	2.3607	2.0616	2.1335	2.1335
N3	2.2717	1.2320		1.1316	3.1473	2.6188	2.6188
N4	3.2971	2.3607	1.1316		4.2439	3.4732	3.4732
H5	1.0881	2.0616	3.1473	4.2439		1.7763	1.7763
H6	1.0951	2.1335	2.6188	3.4732	1.7763		1.7845
H7	1.0951	2.1335	2.6188	3.4732	1.7763	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.116	N2	C1	H5	106.409
N2	C1	H6	111.695	N2	C1	H7	111.695
N2	N3	N4	174.300	H5	C1	H6	108.904
H5	C1	H7	108.904	H6	C1	H7	109.135

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

using model chemistry: M06-2X/6-31G**

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	-0.221
2	N	-0.387
3	N	0.406
4	N	-0.254
5	H	0.164
6	H	0.146
7	H	0.146

	x	y	z	Total
	-0.855	-2.042	0.000	2.214
CHELPG
AIM
ESP

	x	y	z
x	3.711	-1.420	0.000
y	-1.420	7.081	0.000
z	0.000	0.000	2.837

<r²>	73.479
(<r²>)^1/2	8.572

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

using model chemistry: M06-2X/6-31G**

States and conformations

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