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	hartrees
Energy at 0K	-204.038660
Energy at 298.15K	-204.043158
HF Energy	-204.038660
Nuclear repulsion energy	105.489901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3070	13.15
2	A'	3034	2917	53.47
3	A'	2081	2000	384.32
4	A'	1507	1449	20.32
5	A'	1467	1410	8.42
6	A'	1288	1238	90.15
7	A'	1138	1094	17.86
8	A'	855	822	9.49
9	A'	609	585	13.66
10	A'	240	231	8.71
11	A"	3117	2996	43.23
12	A"	1515	1456	13.97
13	A"	1098	1055	0.04
14	A"	504	485	4.53
15	A"	119	114	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.493	-0.651	0.000
N2	0.000	-0.736	0.000
N3	0.658	0.340	0.000
N4	1.420	1.234	0.000
H5	-1.849	-1.682	0.000
H6	-1.872	-0.140	0.896
H7	-1.872	-0.140	-0.896

	C1	N2	N3	N4	H5	H6	H7
C1		1.4952	2.3683	3.4693	1.0910	1.0986	1.0986
N2	1.4952		1.2616	2.4284	2.0769	2.1588	2.1588
N3	2.3683	1.2616		1.1742	3.2211	2.7263	2.7263
N4	3.4693	2.4284	1.1742		4.3805	3.6776	3.6776
H5	1.0910	2.0769	3.2211	4.3805		1.7835	1.7835
H6	1.0986	2.1588	2.7263	3.6776	1.7835		1.7917
H7	1.0986	2.1588	2.7263	3.6776	1.7835	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.175	N2	C1	H5	105.790
N2	C1	H6	111.763	N2	C1	H7	111.763
N2	N3	N4	170.985	H5	C1	H6	109.080
H5	C1	H7	109.080	H6	C1	H7	109.256

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

using model chemistry: B3LYP/SDD

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	-0.546
2	N	-0.123
3	N	0.035
4	N	-0.055
5	H	0.242
6	H	0.224
7	H	0.224

	x	y	z	Total
	-2.949	-0.330	0.000	2.968
CHELPG
AIM
ESP

	x	y	z
x	5.659	2.623	0.000
y	2.623	5.729	0.000
z	0.000	0.000	2.643

<r²>	78.301
(<r²>)^1/2	8.849

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

using model chemistry: B3LYP/SDD

States and conformations

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