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	hartrees
Energy at 0K	-258.154569
Energy at 298.15K	-258.160182
HF Energy	-258.154569
Nuclear repulsion energy	167.050390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3515	85.77
2	A'	3320	3176	0.90
3	A'	1528	1462	17.94
4	A'	1482	1418	8.87
5	A'	1319	1262	16.15
6	A'	1284	1228	2.37
7	A'	1160	1110	12.71
8	A'	1095	1048	24.32
9	A'	1079	1033	23.74
10	A'	1020	976	1.13
11	A'	985	943	3.58
12	A"	850	814	19.02
13	A"	745	713	8.70
14	A"	697	667	9.97
15	A"	590	564	92.43

Atom	x (Å)	y (Å)
C1	1.066	0.234
N2	0.000	1.051
N3	-1.118	0.303
N4	-0.721	-0.923
N5	0.634	-1.006
H6	2.096	0.560
H7	-0.062	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3435	2.1851	2.1293	1.3141	1.0798	2.1461
N2	1.3435		1.3449	2.1022	2.1533	2.1527	1.0101
N3	2.1851	1.3449		1.2893	2.1868	3.2237	2.0491
N4	2.1293	2.1022	1.2893		1.3568	3.1833	3.0549
N5	1.3141	2.1533	2.1868	1.3568		2.1430	3.1441
H6	1.0798	2.1527	3.2237	3.1833	2.1430		2.6279
H7	2.1461	1.0101	2.0491	3.0549	3.1441	2.6279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.737	C1	N2	H7	130.993
C1	N5	N4	105.717	N2	C1	N5	108.234
N2	C1	H6	124.974	N2	N3	N4	105.870
N3	N2	H7	120.270	N3	N4	N5	111.442
N5	C1	H6	126.792

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

using model chemistry: B3PW91/6-31G*

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	0.253
2	N	-0.437
3	N	-0.040
4	N	-0.082
5	N	-0.309
6	H	0.228
7	H	0.387

	x	y	z	Total
	2.510	4.779	0.000	5.398
CHELPG
AIM
ESP

	x	y	z
x	5.555	0.143	0.000
y	0.143	5.464	0.000
z	0.000	0.000	2.318

<r²>	69.901
(<r²>)^1/2	8.361

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

using model chemistry: B3PW91/6-31G*

States and conformations

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