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	hartrees
Energy at 0K	-256.702407
Energy at 298.15K	-256.707977
HF Energy	-256.702407
Nuclear repulsion energy	163.000434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3482	132.82
2	A'	3356	3181	4.35
3	A'	1471	1394	46.27
4	A'	1397	1324	4.50
5	A'	1242	1177	5.42
6	A'	1170	1109	13.95
7	A'	1114	1056	4.77
8	A'	1034	980	10.54
9	A'	1007	954	8.01
10	A'	924	876	16.67
11	A'	839	795	8.79
12	A"	938	889	13.97
13	A"	705	668	116.48
14	A"	699	663	18.97
15	A"	663	629	39.07

Atom	x (Å)	y (Å)
C1	1.084	0.250
N2	0.000	1.072
N3	-1.139	0.291
N4	-0.740	-0.951
N5	0.658	-1.005
H6	2.105	0.577
H7	-0.066	2.077

	C1	N2	N3	N4	N5	H6	H7
C1		1.3608	2.2235	2.1840	1.3253	1.0718	2.1591
N2	1.3608		1.3809	2.1544	2.1785	2.1624	1.0073
N3	2.2235	1.3809		1.3049	2.2150	3.2563	2.0838
N4	2.1840	2.1544	1.3049		1.3983	3.2292	3.1027
N5	1.3253	2.1785	2.2150	1.3983		2.1441	3.1658
H6	1.0718	2.1624	3.2563	3.2292	2.1441		2.6386
H7	2.1591	1.0073	2.0838	3.1027	3.1658	2.6386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.381	C1	N2	H7	130.910
C1	N5	N4	106.594	N2	C1	N5	108.387
N2	C1	H6	125.053	N2	N3	N4	106.635
N3	N2	H7	120.709	N3	N4	N5	110.003
N5	C1	H6	126.561

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

using model chemistry: wB97X-D/3-21G*

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	0.323
2	N	-0.562
3	N	-0.030
4	N	-0.080
5	N	-0.346
6	H	0.303
7	H	0.392

	x	y	z	Total
	2.569	5.049	0.000	5.665
CHELPG
AIM
ESP

	x	y	z
x	5.053	0.184	0.000
y	0.184	4.974	0.000
z	0.000	0.000	1.672

<r²>	72.768
(<r²>)^1/2	8.530

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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