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	hartrees
Energy at 0K	-258.048703
Energy at 298.15K	-258.054370
HF Energy	-258.048703
Nuclear repulsion energy	167.799790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3556	80.04
2	A'	3307	3173	0.58
3	A'	1546	1483	17.95
4	A'	1492	1432	8.83
5	A'	1337	1283	17.96
6	A'	1293	1241	1.13
7	A'	1164	1117	12.45
8	A'	1103	1058	29.92
9	A'	1089	1045	19.62
10	A'	1032	991	1.09
11	A'	995	955	4.48
12	A"	859	825	19.86
13	A"	755	725	10.04
14	A"	708	680	14.77
15	A"	619	594	87.78

Atom	x (Å)	y (Å)
C1	1.062	0.231
N2	0.000	1.048
N3	-1.111	0.302
N4	-0.719	-0.917
N5	0.629	-1.003
H6	2.091	0.554
H7	-0.061	2.052

	C1	N2	N3	N4	N5	H6	H7
C1		1.3403	2.1744	2.1198	1.3077	1.0781	2.1397
N2	1.3403		1.3380	2.0930	2.1454	2.1485	1.0059
N3	2.1744	1.3380		1.2808	2.1752	3.2117	2.0408
N4	2.1198	2.0930	1.2808		1.3515	3.1723	3.0417
N5	1.3077	2.1454	2.1752	1.3515		2.1355	3.1320
H6	1.0781	2.1485	3.2117	3.1723	2.1355		2.6219
H7	2.1397	1.0059	2.0408	3.0417	3.1320	2.6219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.558	C1	N2	H7	131.025
C1	N5	N4	105.711	N2	C1	N5	108.223
N2	C1	H6	125.000	N2	N3	N4	106.088
N3	N2	H7	120.417	N3	N4	N5	111.421
N5	C1	H6	126.777

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

using model chemistry: HSEh1PBE/6-311G*

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	0.133
2	N	-0.438
3	N	-0.014
4	N	-0.087
5	N	-0.243
6	H	0.265
7	H	0.385

	x	y	z	Total
	2.520	4.832	0.000	5.450
CHELPG
AIM
ESP

	x	y	z
x	5.684	0.140	0.000
y	0.140	5.592	0.000
z	0.000	0.000	2.588

<r²>	69.627
(<r²>)^1/2	8.344

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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