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	hartrees
Energy at 0K	-256.807688
Energy at 298.15K	-256.813113
HF Energy	-256.807688
Nuclear repulsion energy	161.081941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3459	89.28
2	A'	3317	3214	1.37
3	A'	1417	1373	38.63
4	A'	1349	1306	4.54
5	A'	1195	1157	7.70
6	A'	1131	1096	13.08
7	A'	1048	1015	1.34
8	A'	990	960	7.14
9	A'	958	928	8.24
10	A'	835	809	14.57
11	A'	755	732	9.68
12	A"	905	876	20.82
13	A"	673	652	76.44
14	A"	670	650	6.36
15	A"	616	597	77.06

Atom	x (Å)	y (Å)
C1	1.091	0.250
N2	0.000	1.078
N3	-1.149	0.295
N4	-0.743	-0.955
N5	0.664	-1.013
H6	2.111	0.580
H7	-0.065	2.088

	C1	N2	N3	N4	N5	H6	H7
C1		1.3691	2.2397	2.1938	1.3331	1.0727	2.1705
N2	1.3691		1.3903	2.1641	2.1937	2.1691	1.0118
N3	2.2397	1.3903		1.3139	2.2352	3.2724	2.0950
N4	2.1938	2.1641	1.3139		1.4080	3.2404	3.1170
N5	1.3331	2.1937	2.2352	1.4080		2.1521	3.1850
H6	1.0727	2.1691	3.2724	3.2404	2.1521		2.6473
H7	2.1705	1.0118	2.0950	3.1170	3.1850	2.6473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.518	C1	N2	H7	130.876
C1	N5	N4	106.294	N2	C1	N5	108.541
N2	C1	H6	124.895	N2	N3	N4	106.281
N3	N2	H7	120.606	N3	N4	N5	110.366
N5	C1	H6	126.564

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

using model chemistry: TPSSh/3-21G

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	0.315
2	N	-0.536
3	N	-0.032
4	N	-0.078
5	N	-0.335
6	H	0.290
7	H	0.377

	x	y	z	Total
	2.448	4.876	0.000	5.456
CHELPG
AIM
ESP

	x	y	z
x	5.318	0.187	0.000
y	0.187	5.262	0.000
z	0.000	0.000	1.680

<r²>	74.089
(<r²>)^1/2	8.607

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

using model chemistry: TPSSh/3-21G

States and conformations

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