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	hartrees
Energy at 0K	-46.403617
Energy at 298.15K	-46.409158
HF Energy	-46.403617
Nuclear repulsion energy	85.776481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3521	83.73
2	A'	3279	3167	0.15
3	A'	1496	1445	16.71
4	A'	1436	1387	7.27
5	A'	1294	1250	22.03
6	A'	1255	1212	0.73
7	A'	1132	1093	17.60
8	A'	1061	1025	25.61
9	A'	1034	999	22.16
10	A'	988	954	0.53
11	A'	951	918	3.22
12	A"	846	817	31.80
13	A"	714	690	9.87
14	A"	676	653	11.70
15	A"	570	550	87.05

Atom	x (Å)	y (Å)
C1	1.078	0.239
N2	0.000	1.069
N3	-1.135	0.304
N4	-0.729	-0.939
N5	0.648	-1.017
H6	2.115	0.567
H7	-0.068	2.085

	C1	N2	N3	N4	N5	H6	H7
C1		1.3601	2.2140	2.1566	1.3274	1.0886	2.1728
N2	1.3601		1.3689	2.1355	2.1843	2.1740	1.0189
N3	2.2140	1.3689		1.3072	2.2197	3.2615	2.0770
N4	2.1566	2.1355	1.3072		1.3797	3.2187	3.0954
N5	1.3274	2.1843	2.2197	1.3797		2.1596	3.1841
H6	1.0886	2.1740	3.2615	3.2187	2.1596		2.6588
H7	2.1728	1.0189	2.0770	3.0954	3.1841	2.6588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.444	C1	N2	H7	131.395
C1	N5	N4	105.602	N2	C1	N5	108.726
N2	C1	H6	124.834	N2	N3	N4	105.855
N3	N2	H7	120.161	N3	N4	N5	111.374
N5	C1	H6	126.441

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

using model chemistry: B3LYP/CEP-31G*

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	-0.593
2	N	0.003
3	N	-0.065
4	N	-0.102
5	N	0.112
6	H	0.281
7	H	0.363

	x	y	z	Total
	2.561	4.865	0.000	5.498
CHELPG
AIM
ESP

	x	y	z
x	5.925	0.086	0.000
y	0.086	5.896	0.000
z	0.000	0.000	2.632

<r²>	58.318
(<r²>)^1/2	7.637

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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