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	hartrees
Energy at 0K	-258.010045
Energy at 298.15K	-258.015622
HF Energy	-257.746045
Nuclear repulsion energy	166.188659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3487	92.20
2	A'	3339	3170	1.22
3	A'	1512	1435	19.77
4	A'	1474	1399	10.45
5	A'	1275	1210	0.77
6	A'	1267	1202	15.11
7	A'	1159	1100	15.07
8	A'	1072	1018	30.41
9	A'	1056	1003	14.15
10	A'	1012	960	0.46
11	A'	968	919	3.97
12	A"	845	802	19.85
13	A"	736	698	9.25
14	A"	692	657	9.99
15	A"	571	542	91.86

Atom	x (Å)	y (Å)
C1	1.069	0.238
N2	0.000	1.057
N3	-1.126	0.304
N4	-0.723	-0.931
N5	0.642	-1.009
H6	2.096	0.566
H7	-0.063	2.065

	C1	N2	N3	N4	N5	H6	H7
C1		1.3470	2.1960	2.1401	1.3181	1.0779	2.1500
N2	1.3470		1.3540	2.1154	2.1633	2.1527	1.0104
N3	2.1960	1.3540		1.2990	2.2019	3.2323	2.0566
N4	2.1401	2.1154	1.2990		1.3674	3.1924	3.0681
N5	1.3181	2.1633	2.2019	1.3674		2.1439	3.1541
H6	1.0779	2.1527	3.2323	3.1924	2.1439		2.6288
H7	2.1500	1.0104	2.0566	3.0681	3.1541	2.6288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.784	C1	N2	H7	131.044
C1	N5	N4	105.655	N2	C1	N5	108.520
N2	C1	H6	124.817	N2	N3	N4	105.733
N3	N2	H7	120.172	N3	N4	N5	111.308
N5	C1	H6	126.663

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

using model chemistry: B2PLYP/6-31G*

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	0.245
2	N	-0.428
3	N	-0.039
4	N	-0.083
5	N	-0.294
6	H	0.216
7	H	0.384

	x	y	z	Total
	2.509	4.799	0.000	5.415
CHELPG
AIM
ESP

	x	y	z
x	5.555	0.153	0.000
y	0.153	5.472	0.000
z	0.000	0.000	2.290

<r²>	70.592
(<r²>)^1/2	8.402

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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