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	hartrees
Energy at 0K	-258.001266
Energy at 298.15K	-258.006786
HF Energy	-258.001266
Nuclear repulsion energy	165.314513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3512	63.75
2	A'	3217	3198	1.29
3	A'	1445	1437	11.11
4	A'	1407	1399	6.90
5	A'	1238	1230	7.51
6	A'	1205	1198	6.51
7	A'	1105	1099	14.26
8	A'	1023	1017	22.99
9	A'	1012	1006	17.30
10	A'	969	963	2.37
11	A'	928	923	4.10
12	A"	807	803	20.37
13	A"	719	715	7.72
14	A"	672	668	6.73
15	A"	565	562	67.07

Atom	x (Å)	y (Å)
C1	1.074	0.230
N2	0.000	1.063
N3	-1.122	0.305
N4	-0.729	-0.925
N5	0.637	-1.019
H6	2.117	0.558
H7	-0.058	2.082

	C1	N2	N3	N4	N5	H6	H7
C1		1.3589	2.1971	2.1410	1.3232	1.0940	2.1706
N2	1.3589		1.3542	2.1175	2.1775	2.1765	1.0207
N3	2.1971	1.3542		1.2913	2.2021	3.2493	2.0711
N4	2.1410	2.1175	1.2913		1.3696	3.2096	3.0810
N5	1.3232	2.1775	2.2021	1.3696		2.1630	3.1783
H6	1.0940	2.1765	3.2493	3.2096	2.1630		2.6561
H7	2.1706	1.0207	2.0711	3.0810	3.1783	2.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.158	C1	N2	H7	131.082
C1	N5	N4	105.309	N2	C1	N5	108.553
N2	C1	H6	124.733	N2	N3	N4	106.312
N3	N2	H7	120.759	N3	N4	N5	111.667
N5	C1	H6	126.714

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

using model chemistry: PBEPBE/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	0.187
2	N	-0.028
3	N	-0.071
4	N	-0.089
5	N	-0.172
6	H	0.054
7	H	0.118

	x	y	z	Total
	2.294	4.530	0.000	5.078
CHELPG
AIM
ESP

	x	y	z
x	5.845	0.182	0.000
y	0.182	5.727	0.000
z	0.000	0.000	2.417

<r²>	71.022
(<r²>)^1/2	8.427

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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