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	hartrees
Energy at 0K	-202.867871
Energy at 298.15K	-202.872648
HF Energy	-202.867871
Nuclear repulsion energy	109.747658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	2999	20.58
2	A'	3199	2875	51.29
3	A'	2475	2224	750.57
4	A'	1641	1475	15.14
5	A'	1603	1440	14.23
6	A'	1389	1248	307.20
7	A'	1269	1140	11.06
8	A'	1016	913	29.17
9	A'	737	662	8.26
10	A'	275	247	5.07
11	A"	3257	2926	51.96
12	A"	1644	1477	5.17
13	A"	1223	1099	2.00
14	A"	669	601	23.70
15	A"	114	103	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.057	-1.531	0.000
N2	0.708	-0.282	0.000
N3	0.000	0.721	0.000
N4	-0.560	1.671	0.000
H5	0.667	-2.331	0.000
H6	-0.681	-1.625	0.884
H7	-0.681	-1.625	-0.884

	C1	N2	N3	N4	H5	H6	H7
C1		1.4650	2.2535	3.2414	1.0788	1.0859	1.0859
N2	1.4650		1.2279	2.3282	2.0499	2.1244	2.1244
N3	2.2535	1.2279		1.1022	3.1247	2.5980	2.5980
N4	3.2414	2.3282	1.1022		4.1859	3.4143	3.4143
H5	1.0788	2.0499	3.1247	4.1859		1.7595	1.7595
H6	1.0859	2.1244	2.5980	3.4143	1.7595		1.7680
H7	1.0859	2.1244	2.5980	3.4143	1.7595	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.318	N2	C1	H5	106.396
N2	C1	H6	111.920	N2	C1	H7	111.920
N2	N3	N4	175.323	H5	C1	H6	108.746
H5	C1	H7	108.746	H6	C1	H7	108.997

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

using model chemistry: HF/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	-0.304
2	N	-0.450
3	N	0.423
4	N	-0.223
5	H	0.204
6	H	0.175
7	H	0.175

	x	y	z	Total
	-1.136	-1.656	0.000	2.008
CHELPG
AIM
ESP

	x	y	z
x	3.602	-1.435	0.000
y	-1.435	6.667	0.000
z	0.000	0.000	2.710

<r²>	72.183
(<r²>)^1/2	8.496

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

using model chemistry: HF/6-31G*

States and conformations

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