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	hartrees
Energy at 0K	-258.272112
Energy at 298.15K	-258.277713
HF Energy	-258.272112
Nuclear repulsion energy	166.390600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3519	88.58
2	A'	3284	3185	1.50
3	A'	1505	1460	14.08
4	A'	1454	1410	8.07
5	A'	1302	1263	15.15
6	A'	1257	1219	2.30
7	A'	1138	1104	16.65
8	A'	1061	1029	26.69
9	A'	1043	1011	19.10
10	A'	1008	978	0.44
11	A'	966	937	3.87
12	A"	853	828	16.44
13	A"	740	718	8.03
14	A"	690	670	6.39
15	A"	575	558	75.27

Atom	x (Å)	y (Å)
C1	1.069	0.230
N2	0.000	1.058
N3	-1.116	0.302
N4	-0.727	-0.921
N5	0.634	-1.011
H6	2.106	0.556
H7	-0.059	2.070

	C1	N2	N3	N4	N5	H6	H7
C1		1.3526	2.1868	2.1334	1.3152	1.0871	2.1586
N2	1.3526		1.3487	2.1088	2.1646	2.1657	1.0137
N3	2.1868	1.3487		1.2833	2.1882	3.2328	2.0608
N4	2.1334	2.1088	1.2833		1.3642	3.1951	3.0652
N5	1.3152	2.1646	2.1882	1.3642		2.1499	3.1585
H6	1.0871	2.1657	3.2328	3.1951	2.1499		2.6426
H7	2.1586	1.0137	2.0608	3.0652	3.1585	2.6426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.102	C1	N2	H7	131.089
C1	N5	N4	105.531	N2	C1	N5	108.449
N2	C1	H6	124.810	N2	N3	N4	106.468
N3	N2	H7	120.809	N3	N4	N5	111.450
N5	C1	H6	126.741

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

using model chemistry: B3LYP/cc-pVDZ

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	0.195
2	N	-0.029
3	N	-0.071
4	N	-0.088
5	N	-0.174
6	H	0.047
7	H	0.119

	x	y	z	Total
	2.368	4.616	0.000	5.188
CHELPG
AIM
ESP

	x	y	z
x	5.621	0.169	0.000
y	0.169	5.508	0.000
z	0.000	0.000	2.379

<r²>	70.349
(<r²>)^1/2	8.387

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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