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	hartrees
Energy at 0K	-295.892423
Energy at 298.15K	-295.899760
Nuclear repulsion energy	226.238688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3205	0.01
2	A	3187	3066	0.37
3	A	3156	3036	6.48
4	A	3086	2969	11.30
5	A	1562	1503	15.04
6	A	1544	1485	14.42
7	A	1480	1424	3.24
8	A	1376	1324	0.56
9	A	1343	1292	24.37
10	A	1244	1197	7.16
11	A	1221	1174	4.79
12	A	1160	1116	0.16
13	A	1099	1057	10.22
14	A	1070	1029	2.80
15	A	995	957	1.16
16	A	932	896	20.94
17	A	918	883	20.06
18	A	847	815	35.95
19	A	705	678	8.88
20	A	658	633	5.86
21	A	646	622	0.77
22	A	332	319	4.88
23	A	213	205	7.97
24	A	86	83	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.322	-1.222	0.000
C2	1.431	-0.623	0.000
N3	0.193	-1.149	-0.000
N4	1.454	0.753	0.000
N5	0.160	1.164	-0.000
N6	-0.585	-0.015	-0.000
H7	-2.405	-0.552	-0.893
H8	-2.375	1.003	-0.002
H9	-2.405	-0.548	0.896
C10	-2.048	-0.036	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0732	2.1297	2.1575	3.2195	3.1471	4.8566	5.1969	4.8576	4.5273
C2	1.0732		1.3453	1.3763	2.1928	2.1058	3.9395	4.1389	3.9402	3.5282
N3	2.1297	1.3453		2.2819	2.3129	1.3752	2.8113	3.3502	2.8131	2.5018
N4	2.1575	1.3763	2.2819		1.3574	2.1785	4.1706	3.8370	4.1697	3.5896
N5	3.2195	2.1928	2.3129	1.3574		1.3943	3.2130	2.5402	3.2115	2.5131
N6	3.1471	2.1058	1.3752	2.1785	1.3943		2.0976	2.0592	2.0977	1.4632
H7	4.8566	3.9395	2.8113	4.1706	3.2130	2.0976		1.7924	1.7887	1.0916
H8	5.1969	4.1389	3.3502	3.8370	2.5402	2.0592	1.7924		1.7924	1.0895
H9	4.8576	3.9402	2.8131	4.1697	3.2115	2.0977	1.7887	1.7924		1.0916
C10	4.5273	3.5282	2.5018	3.5896	2.5131	1.4632	1.0916	1.0895	1.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.038	H1	C2	N4	123.010
C2	N3	N6	101.432	C2	N4	N5	106.673
N3	C2	N4	113.952	N3	N6	N5	113.263
N3	N6	C10	123.596	N4	N5	N6	104.679
N5	N6	C10	123.142	N6	C10	H7	109.518
N6	C10	H8	106.627	N6	C10	H9	109.531
H7	C10	H8	110.534	H7	C10	H9	110.036
H8	C10	H9	110.529

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)

using model chemistry: B3LYP/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	H	0.251
2	C	0.225
3	N	-0.268
4	N	-0.302
5	N	-0.035
6	N	-0.259
7	H	0.244
8	H	0.248
9	H	0.244
10	C	-0.349

	x	y	z	Total
	-2.563	-1.518	0.000	2.978
CHELPG
AIM
ESP

	x	y	z
x	8.120	-0.227	-0.001
y	-0.227	5.901	0.000
z	-0.001	0.000	3.064

<r²>	128.748
(<r²>)^1/2	11.347

All results from a given calculation for C2H4N4 (2H-Tetrazole, 2-methyl-)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)