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	hartrees
Energy at 0K	-202.913957
Energy at 298.15K	-202.918752
HF Energy	-202.913957
Nuclear repulsion energy	110.064432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	2998	25.71
2	A'	3172	2869	61.21
3	A'	2459	2224	779.96
4	A'	1630	1474	18.76
5	A'	1592	1440	11.38
6	A'	1384	1251	318.16
7	A'	1268	1147	11.17
8	A'	1014	917	30.82
9	A'	739	668	8.08
10	A'	276	250	4.99
11	A"	3225	2917	64.94
12	A"	1634	1478	6.96
13	A"	1220	1104	2.31
14	A"	660	597	22.77
15	A"	120	109	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	-1.529	0.000
N2	0.706	-0.278	0.000
N3	0.000	0.721	0.000
N4	-0.560	1.663	0.000
H5	0.666	-2.329	0.000
H6	-0.679	-1.623	0.884
H7	-0.679	-1.623	-0.884

	C1	N2	N3	N4	H5	H6	H7
C1		1.4644	2.2506	3.2315	1.0779	1.0859	1.0859
N2	1.4644		1.2237	2.3176	2.0515	2.1235	2.1235
N3	2.2506	1.2237		1.0957	3.1223	2.5956	2.5956
N4	3.2315	2.3176	1.0957		4.1764	3.4050	3.4050
H5	1.0779	2.0515	3.1223	4.1764		1.7580	1.7580
H6	1.0859	2.1235	2.5956	3.4050	1.7580		1.7679
H7	1.0859	2.1235	2.5956	3.4050	1.7580	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.401	N2	C1	H5	106.608
N2	C1	H6	111.888	N2	C1	H7	111.888
N2	N3	N4	175.465	H5	C1	H6	108.678
H5	C1	H7	108.678	H6	C1	H7	108.984

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

using model chemistry: HF/6-311G*

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	-0.462
2	N	-0.418
3	N	0.386
4	N	-0.174
5	H	0.238
6	H	0.215
7	H	0.215

	x	y	z	Total
	-1.128	-1.620	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	3.735	-1.453	0.000
y	-1.453	6.804	0.000
z	0.000	0.000	2.789

<r²>	71.935
(<r²>)^1/2	8.481

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

using model chemistry: HF/6-311G*

States and conformations

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