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	hartrees
Energy at 0K	-258.217943
Energy at 298.15K	-258.223397
HF Energy	-258.217943
Nuclear repulsion energy	164.274706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3506	54.19
2	A'	3196	3201	0.55
3	A'	1425	1427	11.57
4	A'	1381	1383	7.17
5	A'	1205	1207	4.77
6	A'	1185	1187	9.39
7	A'	1092	1094	17.88
8	A'	1000	1001	21.37
9	A'	968	970	6.13
10	A'	936	937	9.59
11	A'	891	892	6.50
12	A"	806	808	18.45
13	A"	706	707	7.30
14	A"	663	664	6.16
15	A"	538	539	66.32

Atom	x (Å)	y (Å)
C1	1.080	0.239
N2	0.000	1.070
N3	-1.140	0.304
N4	-0.732	-0.939
N5	0.653	-1.021
H6	2.120	0.576
H7	-0.058	2.091

	C1	N2	N3	N4	N5	H6	H7
C1		1.3622	2.2210	2.1616	1.3305	1.0934	2.1734
N2	1.3622		1.3737	2.1386	2.1905	2.1765	1.0228
N3	2.2210	1.3737		1.3087	2.2298	3.2716	2.0890
N4	2.1616	2.1386	1.3087		1.3877	3.2299	3.1044
N5	1.3305	2.1905	2.2298	1.3877		2.1687	3.1923
H6	1.0934	2.1765	3.2716	3.2299	2.1687		2.6529
H7	2.1734	1.0228	2.0890	3.1044	3.1923	2.6529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.545	C1	N2	H7	130.838
C1	N5	N4	105.332	N2	C1	N5	108.868
N2	C1	H6	124.470	N2	N3	N4	105.715
N3	N2	H7	120.617	N3	N4	N5	111.540
N5	C1	H6	126.663

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

using model chemistry: BLYP/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	0.176
2	N	0.001
3	N	-0.070
4	N	-0.087
5	N	-0.151
6	H	0.028
7	H	0.103

	x	y	z	Total
	2.249	4.471	0.000	5.004
CHELPG
AIM
ESP

	x	y	z
x	5.884	0.188	0.000
y	0.188	5.798	0.000
z	0.000	0.000	2.401

<r²>	71.736
(<r²>)^1/2	8.470

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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