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	hartrees
Energy at 0K	-254.894974
Energy at 298.15K	-254.900054
HF Energy	-254.894974
Nuclear repulsion energy	158.115983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3312	74.98
2	A'	3493	3117	33.51
3	A'	1490	1329	33.21
4	A'	1448	1292	11.93
5	A'	1233	1101	1.79
6	A'	1195	1066	0.75
7	A'	1123	1003	7.19
8	A'	1012	903	16.47
9	A'	1001	893	14.73
10	A'	946	844	0.03
11	A'	894	798	2.52
12	A"	829	740	11.48
13	A"	644	574	6.82
14	A"	631	563	15.23
15	A"	455	406	83.35

Atom	x (Å)	y (Å)
C1	1.106	0.258
N2	0.000	1.104
N3	-1.202	0.314
N4	-0.756	-0.988
N5	0.708	-1.048
H6	2.142	0.624
H7	-0.034	2.154

	C1	N2	N3	N4	N5	H6	H7
C1		1.3929	2.3087	2.2404	1.3654	1.0988	2.2124
N2	1.3929		1.4385	2.2249	2.2658	2.1953	1.0500
N3	2.3087	1.4385		1.3765	2.3456	3.3584	2.1791
N4	2.2404	2.2249	1.3765		1.4647	3.3163	3.2238
N5	1.3654	2.2658	2.3456	1.4647		2.2032	3.2867
H6	1.0988	2.1953	3.3584	3.3163	2.2032		2.6602
H7	2.2124	1.0500	2.1791	3.2238	3.2867	2.6602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	109.246	C1	N2	H7	129.291
C1	N5	N4	104.623	N2	C1	N5	110.457
N2	C1	H6	123.107	N2	N3	N4	104.418
N3	N2	H7	121.463	N3	N4	N5	111.256
N5	C1	H6	126.436

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

using model chemistry: B3LYP/STO-3G

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	0.073
2	N	-0.199
3	N	-0.043
4	N	-0.063
5	N	-0.152
6	H	0.126
7	H	0.258

	x	y	z	Total
	2.104	4.361	0.000	4.842
CHELPG
AIM
ESP

	x	y	z
x	3.738	0.186	0.000
y	0.186	3.870	0.000
z	0.000	0.000	0.929

<r²>	74.963
(<r²>)^1/2	8.658

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

using model chemistry: B3LYP/STO-3G

States and conformations

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