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	hartrees
Energy at 0K	-258.236325
Energy at 298.15K	-258.241950
HF Energy	-258.236325
Nuclear repulsion energy	167.506994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3535	99.32
2	A'	3290	3173	2.33
3	A'	1518	1464	17.13
4	A'	1465	1413	8.99
5	A'	1308	1261	15.77
6	A'	1274	1229	3.56
7	A'	1154	1112	15.53
8	A'	1077	1038	30.33
9	A'	1053	1015	17.41
10	A'	1018	982	0.33
11	A'	978	943	4.87
12	A"	848	818	24.86
13	A"	742	715	10.15
14	A"	698	673	16.09
15	A"	589	568	69.85

Atom	x (Å)	y (Å)
C1	1.064	0.231
N2	0.000	1.051
N3	-1.110	0.298
N4	-0.723	-0.917
N5	0.631	-1.002
H6	2.093	0.552
H7	-0.062	2.057

	C1	N2	N3	N4	N5	H6	H7
C1		1.3437	2.1756	2.1237	1.3067	1.0778	2.1453
N2	1.3437		1.3418	2.0964	2.1481	2.1516	1.0075
N3	2.1756	1.3418		1.2750	2.1733	3.2134	2.0476
N4	2.1237	2.0964	1.2750		1.3566	3.1759	3.0460
N5	1.3067	2.1481	2.1733	1.3566		2.1338	3.1364
H6	1.0778	2.1516	3.2134	3.1759	2.1338		2.6281
H7	2.1453	1.0075	2.0476	3.0460	3.1364	2.6281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.219	C1	N2	H7	131.151
C1	N5	N4	105.744	N2	C1	N5	108.275
N2	C1	H6	125.017	N2	N3	N4	106.454
N3	N2	H7	120.630	N3	N4	N5	111.308
N5	C1	H6	126.708

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

using model chemistry: B3PW91/TZVP

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	-0.109
2	N	-0.087
3	N	-0.078
4	N	-0.079
5	N	-0.062
6	H	0.144
7	H	0.271

	x	y	z	Total
	2.569	4.884	0.000	5.519
CHELPG
AIM
ESP

	x	y	z
x	6.145	0.103	0.000
y	0.103	6.075	0.000
z	0.000	0.000	3.241

<r²>	69.972
(<r²>)^1/2	8.365

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

using model chemistry: B3PW91/TZVP

States and conformations

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