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	hartrees
Energy at 0K	-258.010698
Energy at 298.15K	-258.016364
HF Energy	-258.010698
Nuclear repulsion energy	167.762968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3545	95.81
2	A'	3310	3170	1.37
3	A'	1532	1467	16.32
4	A'	1486	1423	8.36
5	A'	1339	1282	14.64
6	A'	1290	1235	1.53
7	A'	1166	1116	11.00
8	A'	1109	1062	20.20
9	A'	1098	1052	28.50
10	A'	1029	986	2.21
11	A'	995	953	3.26
12	A"	874	837	13.59
13	A"	757	725	8.06
14	A"	704	674	7.14
15	A"	607	582	78.72

Atom	x (Å)	y (Å)
C1	1.062	0.233
N2	0.000	1.048
N3	-1.111	0.303
N4	-0.718	-0.919
N5	0.629	-1.004
H6	2.089	0.559
H7	-0.061	2.052

	C1	N2	N3	N4	N5	H6	H7
C1		1.3384	2.1734	2.1202	1.3102	1.0780	2.1375
N2	1.3384		1.3372	2.0938	2.1462	2.1453	1.0061
N3	2.1734	1.3372		1.2835	2.1763	3.2099	2.0399
N4	2.1202	2.0938	1.2835		1.3505	3.1729	3.0429
N5	1.3102	2.1462	2.1763	1.3505		2.1389	3.1330
H6	1.0780	2.1453	3.2099	3.1729	2.1389		2.6170
H7	2.1375	1.0061	2.0399	3.0429	3.1330	2.6170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.648	C1	N2	H7	130.968
C1	N5	N4	105.648	N2	C1	N5	108.249
N2	C1	H6	124.853	N2	N3	N4	106.046
N3	N2	H7	120.384	N3	N4	N5	111.409
N5	C1	H6	126.898

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.089
2	N	-0.218
3	N	-0.074
4	N	-0.086
5	N	-0.222
6	H	0.193
7	H	0.317

	x	y	z	Total
	2.442	4.653	0.000	5.255
CHELPG
AIM
ESP

	x	y	z
x	5.726	0.138	0.000
y	0.138	5.609	0.000
z	0.000	0.000	2.730

<r²>	69.351
(<r²>)^1/2	8.328

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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