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	hartrees
Energy at 0K	-201.147152
Energy at 298.15K	-201.151420
HF Energy	-201.025283
Nuclear repulsion energy	102.171908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3523	0.60
2	A'	3322	3322	1.95
3	A'	2093	2093	29.16
4	A'	1672	1672	8.10
5	A'	1563	1563	18.88
6	A'	1201	1201	35.26
7	A'	1181	1181	17.55
8	A'	903	903	3.80
9	A'	601	601	3.98
10	A'	227	227	5.44
11	A"	3489	3489	1.31
12	A"	1670	1670	4.93
13	A"	1141	1141	0.52
14	A"	398	398	2.81
15	A"	158	158	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.225	-1.618	0.000
N2	0.724	-0.409	0.000
N3	0.000	0.720	0.000
N4	-0.346	1.902	0.000
H5	0.428	-2.506	0.000
H6	-0.864	-1.637	0.903
H7	-0.864	-1.637	-0.903

	C1	N2	N3	N4	H5	H6	H7
C1		1.5371	2.3483	3.5217	1.1023	1.1058	1.1058
N2	1.5371		1.3413	2.5468	2.1173	2.2008	2.2008
N3	2.3483	1.3413		1.2317	3.2536	2.6670	2.6670
N4	3.5217	2.5468	1.2317		4.4749	3.6884	3.6884
H5	1.1023	2.1173	3.2536	4.4749		1.7996	1.7996
H6	1.1058	2.2008	2.6670	3.6884	1.7996		1.8056
H7	1.1058	2.2008	2.6670	3.6884	1.7996	1.8056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	109.148	N2	C1	H5	105.494
N2	C1	H6	111.718	N2	C1	H7	111.718
N2	N3	N4	163.606	H5	C1	H6	109.170
H5	C1	H7	109.170	H6	C1	H7	109.455

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

using model chemistry: B2PLYP/STO-3G

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	-0.130
2	N	-0.133
3	N	0.026
4	N	-0.034
5	H	0.096
6	H	0.088
7	H	0.088

	x	y	z	Total
	-0.944	-1.725	0.000	1.966
CHELPG
AIM
ESP

	x	y	z
x	1.799	-0.837	0.000
y	-0.837	5.343	0.000
z	0.000	0.000	1.274

<r²>	79.418
(<r²>)^1/2	8.912

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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