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	hartrees
Energy at 0K	-204.122526
Energy at 298.15K	-204.127115
HF Energy	-204.122526
Nuclear repulsion energy	107.704002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3064	8.69
2	A'	3016	2927	46.48
3	A'	2233	2167	528.72
4	A'	1466	1422	17.92
5	A'	1425	1383	4.41
6	A'	1334	1295	130.11
7	A'	1136	1102	12.23
8	A'	922	895	17.47
9	A'	656	636	9.96
10	A'	245	238	5.76
11	A"	3082	2991	27.38
12	A"	1467	1423	7.85
13	A"	1091	1059	0.46
14	A"	558	541	5.43
15	A"	109	106	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	-1.574	0.000
N2	0.680	-0.307	0.000
N3	0.000	0.724	0.000
N4	-0.509	1.748	0.000
H5	0.666	-2.377	0.000
H6	-0.705	-1.667	0.898
H7	-0.705	-1.667	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4754	2.2994	3.3495	1.0935	1.1006	1.1006
N2	1.4754		1.2354	2.3738	2.0698	2.1390	2.1390
N3	2.2994	1.2354		1.1428	3.1718	2.6498	2.6498
N4	3.3495	2.3738	1.1428		4.2885	3.5361	3.5361
H5	1.0935	2.0698	3.1718	4.2885		1.7866	1.7866
H6	1.1006	2.1390	2.6498	3.5361	1.7866		1.7966
H7	1.1006	2.1390	2.6498	3.5361	1.7866	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.757	N2	C1	H5	106.407
N2	C1	H6	111.438	N2	C1	H7	111.438
N2	N3	N4	173.018	H5	C1	H6	109.029
H5	C1	H7	109.029	H6	C1	H7	109.408

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.075
2	N	-0.411
3	N	0.632
4	N	-0.571
5	H	-0.339
6	H	-0.193
7	H	-0.193

	x	y	z	Total
	-0.652	-2.252	0.000	2.345
CHELPG
AIM
ESP

	x	y	z
x	4.853	-1.290	0.000
y	-1.290	8.519	0.000
z	0.000	0.000	4.076

<r²>	75.117
(<r²>)^1/2	8.667

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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