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	hartrees
Energy at 0K	-258.363569
Energy at 298.15K	-258.369178
HF Energy	-258.363569
Nuclear repulsion energy	166.898197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3500	79.34
2	A'	3274	3160	1.03
3	A'	1496	1444	15.98
4	A'	1449	1398	9.12
5	A'	1272	1228	8.94
6	A'	1254	1210	4.76
7	A'	1141	1102	16.13
8	A'	1051	1014	27.30
9	A'	1027	991	13.28
10	A'	1000	965	0.70
11	A'	954	921	4.47
12	A"	863	833	18.92
13	A"	737	712	8.49
14	A"	690	666	8.70
15	A"	594	573	74.74

Atom	x (Å)	y (Å)
C1	1.066	0.236
N2	0.000	1.053
N3	-1.120	0.301
N4	-0.722	-0.925
N5	0.638	-1.006
H6	2.091	0.563
H7	-0.060	2.059

	C1	N2	N3	N4	N5	H6	H7
C1		1.3429	2.1866	2.1316	1.3130	1.0766	2.1432
N2	1.3429		1.3487	2.1054	2.1551	2.1481	1.0083
N3	2.1866	1.3487		1.2889	2.1904	3.2219	2.0527
N4	2.1316	2.1054	1.2889		1.3626	3.1828	3.0566
N5	1.3130	2.1551	2.1904	1.3626		2.1384	3.1435
H6	1.0766	2.1481	3.2219	3.1828	2.1384		2.6210
H7	2.1432	1.0083	2.0527	3.0566	3.1435	2.6210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.654	C1	N2	H7	130.908
C1	N5	N4	105.612	N2	C1	N5	108.465
N2	C1	H6	124.835	N2	N3	N4	105.899
N3	N2	H7	120.439	N3	N4	N5	111.370
N5	C1	H6	126.700

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.006
2	N	0.289
3	N	-0.335
4	N	-0.131
5	N	-0.298
6	H	0.378
7	H	0.091

	x	y	z	Total
	2.468	4.689	0.000	5.299
CHELPG
AIM
ESP

	x	y	z
x	6.847	0.082	0.000
y	0.082	6.776	0.000
z	0.000	0.000	3.909

<r²>	70.361
(<r²>)^1/2	8.388

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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