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	hartrees
Energy at 0K	-204.184398
Energy at 298.15K	-204.189030
HF Energy	-204.184398
Nuclear repulsion energy	108.187008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3036	9.69
2	A'	3013	2908	45.79
3	A'	2216	2139	511.22
4	A'	1503	1451	13.44
5	A'	1450	1400	8.41
6	A'	1327	1281	131.24
7	A'	1148	1109	11.53
8	A'	911	879	17.43
9	A'	671	648	10.09
10	A'	247	238	6.13
11	A"	3073	2966	29.12
12	A"	1506	1454	6.58
13	A"	1105	1067	0.67
14	A"	584	564	5.05
15	A"	117	113	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	-1.571	0.000
N2	0.677	-0.302	0.000
N3	0.000	0.722	0.000
N4	-0.507	1.739	0.000
H5	0.666	-2.365	0.000
H6	-0.700	-1.662	0.893
H7	-0.700	-1.662	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4749	2.2944	3.3374	1.0865	1.0934	1.0934
N2	1.4749		1.2283	2.3599	2.0622	2.1313	2.1313
N3	2.2944	1.2283		1.1359	3.1581	2.6406	2.6406
N4	3.3374	2.3599	1.1359		4.2678	3.5213	3.5213
H5	1.0865	2.0622	3.1581	4.2678		1.7768	1.7768
H6	1.0934	2.1313	2.6406	3.5213	1.7768		1.7859
H7	1.0934	2.1313	2.6406	3.5213	1.7768	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.856	N2	C1	H5	106.256
N2	C1	H6	111.302	N2	C1	H7	111.302
N2	N3	N4	173.071	H5	C1	H6	109.190
H5	C1	H7	109.190	H6	C1	H7	109.515

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.162
2	N	-0.778
3	N	1.388
4	N	-0.909
5	H	0.196
6	H	0.133
7	H	0.133

	x	y	z	Total
	-0.608	-2.279	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	4.821	-1.229	0.000
y	-1.229	8.414	0.000
z	0.000	0.000	4.070

<r²>	74.447
(<r²>)^1/2	8.628

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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