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	hartrees
Energy at 0K	-257.984469
Energy at 298.15K	-257.989977
HF Energy	-257.984469
Nuclear repulsion energy	165.342439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3522	63.42
2	A'	3231	3187	0.94
3	A'	1453	1433	14.06
4	A'	1416	1396	7.93
5	A'	1236	1219	5.42
6	A'	1216	1199	9.89
7	A'	1116	1101	13.65
8	A'	1030	1016	25.48
9	A'	1013	999	14.43
10	A'	971	958	2.10
11	A'	933	920	4.27
12	A"	804	793	21.60
13	A"	716	706	7.90
14	A"	672	662	9.21
15	A"	566	558	78.28

Atom	x (Å)	y (Å)
C1	1.075	0.239
N2	0.000	1.061
N3	-1.132	0.306
N4	-0.726	-0.934
N5	0.644	-1.016
H6	2.110	0.571
H7	-0.060	2.077

	C1	N2	N3	N4	N5	H6	H7
C1		1.3538	2.2083	2.1489	1.3266	1.0871	2.1608
N2	1.3538		1.3612	2.1235	2.1750	2.1662	1.0177
N3	2.2083	1.3612		1.3051	2.2142	3.2531	2.0708
N4	2.1489	2.1235	1.3051		1.3720	3.2104	3.0843
N5	1.3266	2.1750	2.2142	1.3720		2.1606	3.1724
H6	1.0871	2.1662	3.2531	3.2104	2.1606		2.6414
H7	2.1608	1.0177	2.0708	3.0843	3.1724	2.6414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.852	C1	N2	H7	130.805
C1	N5	N4	105.542	N2	C1	N5	108.474
N2	C1	H6	124.758	N2	N3	N4	105.560
N3	N2	H7	120.344	N3	N4	N5	111.572
N5	C1	H6	126.768

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

using model chemistry: PBEPBE/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	0.294
2	N	-0.330
3	N	-0.049
4	N	-0.083
5	N	-0.295
6	H	0.166
7	H	0.298

	x	y	z	Total
	2.404	4.637	0.000	5.223
CHELPG
AIM
ESP

	x	y	z
x	5.805	0.162	0.000
y	0.162	5.739	0.000
z	0.000	0.000	2.357

<r²>	71.015
(<r²>)^1/2	8.427

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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