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	hartrees
Energy at 0K	-256.691183
Energy at 298.15K	-256.696714
HF Energy	-256.691183
Nuclear repulsion energy	162.966450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3478	118.14
2	A'	3356	3204	3.35
3	A'	1456	1390	42.17
4	A'	1385	1323	5.61
5	A'	1232	1176	6.42
6	A'	1163	1111	13.47
7	A'	1101	1052	4.13
8	A'	1018	972	8.97
9	A'	992	947	8.76
10	A'	891	851	15.61
11	A'	808	772	9.25
12	A"	932	890	15.94
13	A"	701	669	123.14
14	A"	693	662	2.66
15	A"	655	625	42.82

Atom	x (Å)	y (Å)
C1	1.084	0.249
N2	0.000	1.070
N3	-1.140	0.292
N4	-0.738	-0.949
N5	0.658	-1.005
H6	2.102	0.576
H7	-0.065	2.075

	C1	N2	N3	N4	N5	H6	H7
C1		1.3598	2.2236	2.1803	1.3242	1.0701	2.1578
N2	1.3598		1.3801	2.1501	2.1775	2.1597	1.0070
N3	2.2236	1.3801		1.3043	2.2170	3.2544	2.0819
N4	2.1803	2.1501	1.3043		1.3977	3.2241	3.0983
N5	1.3242	2.1775	2.2170	1.3977		2.1415	3.1644
H6	1.0701	2.1597	3.2544	3.2241	2.1415		2.6356
H7	2.1578	1.0070	2.0819	3.0983	3.1644	2.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.493	C1	N2	H7	130.888
C1	N5	N4	106.427	N2	C1	N5	108.439
N2	C1	H6	125.017	N2	N3	N4	106.414
N3	N2	H7	120.618	N3	N4	N5	110.227
N5	C1	H6	126.545

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

using model chemistry: B1B95/3-21G*

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	0.329
2	N	-0.560
3	N	-0.027
4	N	-0.080
5	N	-0.342
6	H	0.294
7	H	0.386

	x	y	z	Total
	2.504	4.956	0.000	5.552
CHELPG
AIM
ESP

	x	y	z
x	5.117	0.183	0.000
y	0.183	5.056	0.000
z	0.000	0.000	1.674

<r²>	72.783
(<r²>)^1/2	8.531

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

using model chemistry: B1B95/3-21G*

States and conformations

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