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	hartrees
Energy at 0K	-258.037769
Energy at 298.15K	-258.043291
HF Energy	-258.037769
Nuclear repulsion energy	165.674865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3529	50.05
2	A'	3211	3178	0.28
3	A'	1459	1444	15.13
4	A'	1415	1400	7.62
5	A'	1234	1221	5.11
6	A'	1216	1203	10.37
7	A'	1113	1101	15.40
8	A'	1027	1016	25.72
9	A'	999	989	11.38
10	A'	975	965	2.86
11	A'	925	916	6.48
12	A"	803	794	24.91
13	A"	719	712	8.65
14	A"	678	671	12.40
15	A"	581	575	80.00

Atom	x (Å)	y (Å)
C1	1.072	0.231
N2	0.000	1.060
N3	-1.122	0.303
N4	-0.728	-0.924
N5	0.638	-1.013
H6	2.108	0.557
H7	-0.062	2.074

	C1	N2	N3	N4	N5	H6	H7
C1		1.3554	2.1950	2.1386	1.3181	1.0861	2.1634
N2	1.3554		1.3533	2.1130	2.1693	2.1678	1.0153
N3	2.1950	1.3533		1.2879	2.1971	3.2400	2.0637
N4	2.1386	2.1130	1.2879		1.3686	3.1993	3.0702
N5	1.3181	2.1693	2.1971	1.3686		2.1512	3.1651
H6	1.0861	2.1678	3.2400	3.1993	2.1512		2.6478
H7	2.1634	1.0153	2.0637	3.0702	3.1651	2.6478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.263	C1	N2	H7	131.192
C1	N5	N4	105.486	N2	C1	N5	108.459
N2	C1	H6	124.857	N2	N3	N4	106.232
N3	N2	H7	120.546	N3	N4	N5	111.560
N5	C1	H6	126.684

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

using model chemistry: PBEPBE/6-311G*

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	0.123
2	N	-0.415
3	N	-0.011
4	N	-0.089
5	N	-0.222
6	H	0.248
7	H	0.366

	x	y	z	Total
	2.418	4.703	0.000	5.288
CHELPG
AIM
ESP

	x	y	z
x	5.983	0.159	0.000
y	0.159	5.916	0.000
z	0.000	0.000	2.627

<r²>	71.014
(<r²>)^1/2	8.427

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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