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	hartrees
Energy at 0K	-258.311983
Energy at 298.15K	-258.317587
HF Energy	-258.311983
Nuclear repulsion energy	166.790731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3541	72.43
2	A'	3281	3171	0.35
3	A'	1519	1468	18.72
4	A'	1460	1411	8.92
5	A'	1296	1252	16.75
6	A'	1269	1226	2.21
7	A'	1145	1107	17.92
8	A'	1067	1031	26.79
9	A'	1031	997	17.30
10	A'	1016	981	0.03
11	A'	963	931	5.61
12	A"	852	823	19.70
13	A"	740	715	8.94
14	A"	696	672	11.33
15	A"	590	570	91.14

Atom	x (Å)	y (Å)
C1	1.067	0.234
N2	0.000	1.055
N3	-1.120	0.299
N4	-0.724	-0.924
N5	0.639	-1.005
H6	2.095	0.560
H7	-0.063	2.061

	C1	N2	N3	N4	N5	H6	H7
C1		1.3464	2.1884	2.1328	1.3110	1.0779	2.1482
N2	1.3464		1.3514	2.1075	2.1571	2.1525	1.0078
N3	2.1884	1.3514		1.2864	2.1906	3.2255	2.0544
N4	2.1328	2.1075	1.2864		1.3655	3.1852	3.0574
N5	1.3110	2.1571	2.1906	1.3655		2.1369	3.1455
H6	1.0779	2.1525	3.2255	3.1852	2.1369		2.6286
H7	2.1482	1.0078	2.0544	3.0574	3.1455	2.6286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.429	C1	N2	H7	131.162
C1	N5	N4	105.646	N2	C1	N5	108.533
N2	C1	H6	124.848	N2	N3	N4	106.039
N3	N2	H7	120.409	N3	N4	N5	111.353
N5	C1	H6	126.619

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

using model chemistry: B3LYP/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	0.120
2	N	-0.418
3	N	-0.014
4	N	-0.086
5	N	-0.226
6	H	0.251
7	H	0.373

	x	y	z	Total
	2.492	4.790	0.000	5.399
CHELPG
AIM
ESP

	x	y	z
x	5.744	0.147	0.000
y	0.147	5.675	0.000
z	0.000	0.000	2.584

<r²>	70.328
(<r²>)^1/2	8.386

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

using model chemistry: B3LYP/6-311G*

States and conformations

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