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	hartrees
Energy at 0K	-256.465833
Energy at 298.15K	-256.471255
HF Energy	-256.270499
Nuclear repulsion energy	160.939067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3604	104.78
2	A'	3343	3343	2.27
3	A'	1427	1427	42.76
4	A'	1356	1356	4.88
5	A'	1208	1208	10.64
6	A'	1135	1135	11.75
7	A'	1022	1022	0.02
8	A'	1000	1000	6.49
9	A'	956	956	8.29
10	A'	834	834	15.62
11	A'	735	735	11.13
12	A"	916	916	17.27
13	A"	677	677	14.03
14	A"	672	672	49.30
15	A"	616	616	97.68

Atom	x (Å)	y (Å)
C1	1.081	0.263
N2	0.000	1.091
N3	-1.181	0.291
N4	-0.748	-0.979
N5	0.712	-1.016
H6	2.097	0.608
H7	-0.068	2.101

	C1	N2	N3	N4	N5	H6	H7
C1		1.3620	2.2622	2.2113	1.3316	1.0729	2.1675
N2	1.3620		1.4266	2.2011	2.2244	2.1523	1.0117
N3	2.2622	1.4266		1.3408	2.2997	3.2934	2.1248
N4	2.2113	2.2011	1.3408		1.4605	3.2580	3.1536
N5	1.3316	2.2244	2.2997	1.4605		2.1348	3.2130
H6	1.0729	2.1523	3.2934	3.2580	2.1348		2.6302
H7	2.1675	1.0117	2.1248	3.1536	3.2130	2.6302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.406	C1	N2	H7	131.305
C1	N5	N4	104.642	N2	C1	N5	111.333
N2	C1	H6	123.811	N2	N3	N4	105.333
N3	N2	H7	120.289	N3	N4	N5	110.286
N5	C1	H6	124.856

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

using model chemistry: B2PLYP/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	0.319
2	N	-0.529
3	N	-0.029
4	N	-0.076
5	N	-0.329
6	H	0.274
7	H	0.372

	x	y	z	Total
	2.417	4.905	0.000	5.468
CHELPG
AIM
ESP

	x	y	z
x	5.209	0.208	0.000
y	0.208	5.172	0.000
z	0.000	0.000	1.665

<r²>	74.303
(<r²>)^1/2	8.620

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

using model chemistry: B2PLYP/3-21G

States and conformations

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