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	hartrees
Energy at 0K	-203.998713
Energy at 298.15K
HF Energy	-203.998713
Nuclear repulsion energy	108.474160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3036	7.62
2	A'	3075	2912	37.66
3	A'	2353	2228	531.65
4	A'	1523	1442	18.69
5	A'	1474	1396	4.24
6	A'	1380	1307	155.92
7	A'	1161	1100	11.07
8	A'	969	918	21.21
9	A'	690	654	7.60
10	A'	243	230	5.99
11	A"	3144	2978	26.37
12	A"	1523	1442	7.05
13	A"	1121	1062	0.36
14	A"	609	576	15.59
15	A"	22i	21i	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	-1.551	0.000
N2	0.701	-0.294	0.000
N3	0.000	0.720	0.000
N4	-0.548	1.709	0.000
H5	0.674	-2.355	0.000
H6	-0.689	-1.644	0.893
H7	-0.689	-1.644	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4702	2.2715	3.2968	1.0886	1.0955	1.0955
N2	1.4702		1.2320	2.3607	2.0611	2.1334	2.1334
N3	2.2715	1.2320		1.1316	3.1471	2.6184	2.6184
N4	3.2968	2.3607	1.1316		4.2438	3.4726	3.4726
H5	1.0886	2.0611	3.1471	4.2438		1.7776	1.7776
H6	1.0955	2.1334	2.6184	3.4726	1.7776		1.7856
H7	1.0955	2.1334	2.6184	3.4726	1.7776	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.114	N2	C1	H5	106.355
N2	C1	H6	111.668	N2	C1	H7	111.668
N2	N3	N4	174.304	H5	C1	H6	108.944
H5	C1	H7	108.944	H6	C1	H7	109.166

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	-0.344
2	N	-0.377
3	N	0.404
4	N	-0.253
5	H	0.203
6	H	0.183
7	H	0.183

	x	y	z	Total
	-0.855	-2.033	0.000	2.205
CHELPG
AIM
ESP

	x	y	z
x	3.676	-1.424	0.000
y	-1.424	7.024	0.000
z	0.000	0.000	2.799

<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)