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	hartrees
Energy at 0K	-258.184171
Energy at 298.15K	-258.189746
HF Energy	-258.184171
Nuclear repulsion energy	162.571467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3554	103.69
2	A'	3340	3211	3.32
3	A'	1467	1410	34.50
4	A'	1386	1332	4.32
5	A'	1230	1182	1.52
6	A'	1182	1136	12.47
7	A'	1135	1091	15.39
8	A'	1023	983	13.32
9	A'	992	954	6.78
10	A'	959	922	17.96
11	A'	884	850	8.20
12	A"	858	825	20.06
13	A"	746	717	149.95
14	A"	703	675	0.73
15	A"	655	630	10.38

Atom	x (Å)	y (Å)
C1	1.090	0.258
N2	0.000	1.079
N3	-1.158	0.300
N4	-0.738	-0.963
N5	0.671	-1.018
H6	2.118	0.580
H7	-0.079	2.087

	C1	N2	N3	N4	N5	H6	H7
C1		1.3652	2.2491	2.1987	1.3431	1.0771	2.1713
N2	1.3652		1.3958	2.1711	2.2017	2.1761	1.0110
N3	2.2491	1.3958		1.3306	2.2544	3.2883	2.0872
N4	2.1987	2.1711	1.3306		1.4103	3.2467	3.1199
N5	1.3431	2.2017	2.2544	1.4103		2.1564	3.1943
H6	1.0771	2.1761	3.2883	3.2467	2.1564		2.6644
H7	2.1713	1.0110	2.0872	3.1199	3.1943	2.6644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	109.091	C1	N2	H7	131.493
C1	N5	N4	105.961	N2	C1	N5	108.772
N2	C1	H6	125.586	N2	N3	N4	105.535
N3	N2	H7	119.416	N3	N4	N5	110.641
N5	C1	H6	125.642

All results from a given calculation for CH₂N₄ (1H-Tetrazole)

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	-0.119
2	N	-0.349
3	N	-0.005
4	N	-0.073
5	N	-0.100
6	H	0.290
7	H	0.356

	x	y	z	Total
	2.718	5.215	0.000	5.881
CHELPG
AIM
ESP

	x	y	z
x	5.913	0.128	0.000
y	0.128	5.864	0.000
z	0.000	0.000	2.302

<r²>	73.556
(<r²>)^1/2	8.576

All results from a given calculation for CH2N4 (1H-Tetrazole)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₂N₄ (1H-Tetrazole)