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	hartrees
Energy at 0K	-203.996867
Energy at 298.15K
HF Energy	-203.742228
Nuclear repulsion energy	108.031063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3188	9.04
2	A'	3048	3048	45.97
3	A'	2192	2192	465.68
4	A'	1509	1509	15.81
5	A'	1472	1472	16.08
6	A'	1330	1330	112.60
7	A'	1159	1159	12.59
8	A'	919	919	17.67
9	A'	653	653	12.05
10	A'	241	241	7.36
11	A"	3114	3114	28.65
12	A"	1507	1507	8.02
13	A"	1123	1123	0.60
14	A"	522	522	9.05
15	A"	114	114	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	-1.572	0.000
N2	0.673	-0.309	0.000
N3	0.000	0.720	0.000
N4	-0.493	1.751	0.000
H5	0.650	-2.371	0.000
H6	-0.707	-1.663	0.890
H7	-0.707	-1.663	-0.890

	C1	N2	N3	N4	H5	H6	H7
C1		1.4715	2.2928	3.3475	1.0843	1.0914	1.0914
N2	1.4715		1.2295	2.3670	2.0622	2.1284	2.1284
N3	2.2928	1.2295		1.1428	3.1584	2.6396	2.6396
N4	3.3475	2.3670	1.1428		4.2773	3.5338	3.5338
H5	1.0843	2.0622	3.1584	4.2773		1.7710	1.7710
H6	1.0914	2.1284	2.6396	3.5338	1.7710		1.7809
H7	1.0914	2.1284	2.6396	3.5338	1.7710	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.889	N2	C1	H5	106.595
N2	C1	H6	111.426	N2	C1	H7	111.426
N2	N3	N4	172.361	H5	C1	H6	108.976
H5	C1	H7	108.976	H6	C1	H7	109.355

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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