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	hartrees
Energy at 0K	-258.111613
Energy at 298.15K	-258.117111
HF Energy	-258.111613
Nuclear repulsion energy	165.551377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3534	68.30
2	A'	3251	3195	0.64
3	A'	1458	1433	15.75
4	A'	1413	1389	9.16
5	A'	1239	1218	6.38
6	A'	1220	1199	9.59
7	A'	1117	1098	15.50
8	A'	1028	1010	24.53
9	A'	1000	983	8.90
10	A'	975	959	5.95
11	A'	925	910	7.30
12	A"	809	795	26.05
13	A"	714	701	7.16
14	A"	669	657	8.82
15	A"	550	541	80.83

Atom	x (Å)	y (Å)
C1	1.076	0.239
N2	0.000	1.061
N3	-1.130	0.304
N4	-0.727	-0.933
N5	0.643	-1.014
H6	2.107	0.568
H7	-0.061	2.072

	C1	N2	N3	N4	N5	H6	H7
C1		1.3539	2.2063	2.1499	1.3249	1.0825	2.1572
N2	1.3539		1.3603	2.1224	2.1719	2.1636	1.0132
N3	2.2063	1.3603		1.3004	2.2084	3.2473	2.0668
N4	2.1499	2.1224	1.3004		1.3723	3.2068	3.0783
N5	1.3249	2.1719	2.2084	1.3723		2.1551	3.1651
H6	1.0825	2.1636	3.2473	3.2068	2.1551		2.6383
H7	2.1572	1.0132	2.0668	3.0783	3.1651	2.6383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.421	C1	N2	H7	130.974
C1	N5	N4	105.952	N2	C1	N5	108.016
N2	C1	H6	125.043	N2	N3	N4	106.403
N3	N2	H7	120.606	N3	N4	N5	111.208
N5	C1	H6	126.940

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

using model chemistry: B97D3/6-31+G**

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	-0.274
3	N	-0.006
4	N	-0.012
5	N	-0.233
6	H	0.184
7	H	0.335

	x	y	z	Total
	2.573	4.803	0.000	5.449
CHELPG
AIM
ESP

	x	y	z
x	6.814	0.064	0.000
y	0.064	6.752	0.000
z	0.000	0.000	3.657

<r²>	71.398
(<r²>)^1/2	8.450

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

using model chemistry: B97D3/6-31+G**

States and conformations

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