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	hartrees
Energy at 0K	-297.579923
Energy at 298.15K	-297.587494
Nuclear repulsion energy	231.487128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3168	0.50
2	A	3192	3067	0.82
3	A	3157	3033	6.69
4	A	3080	2959	18.50
5	A	1524	1464	5.20
6	A	1493	1434	12.01
7	A	1491	1433	10.19
8	A	1456	1399	0.68
9	A	1418	1362	14.87
10	A	1324	1272	13.83
11	A	1310	1259	9.55
12	A	1250	1201	11.31
13	A	1167	1121	10.66
14	A	1152	1107	0.04
15	A	1047	1006	29.79
16	A	1039	999	17.20
17	A	1025	985	3.22
18	A	890	855	9.24
19	A	722	694	5.34
20	A	717	689	13.35
21	A	689	662	5.77
22	A	372	358	5.17
23	A	230	221	5.02
24	A	87	84	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	2.309	-1.201	-0.000
C2	1.412	-0.601	0.000
N3	0.188	-1.120	0.000
N4	1.412	0.753	-0.000
N5	0.149	1.113	0.000
N6	-0.556	-0.017	-0.000
H7	-2.370	-0.552	-0.890
H8	-2.344	1.002	-0.003
H9	-2.370	-0.546	0.893
C10	-2.008	-0.034	-0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0791	2.1228	2.1500	3.1652	3.1003	4.8073	5.1482	4.8088	4.4724
C2	1.0791		1.3300	1.3536	2.1287	2.0532	3.8863	4.0839	3.8872	3.4674
N3	2.1228	1.3300		2.2373	2.2329	1.3304	2.7675	3.3033	2.7697	2.4500
N4	2.1500	1.3536	2.2373		1.3130	2.1132	4.0988	3.7641	4.0979	3.5097
N5	3.1652	2.1287	2.2329	1.3130		1.3316	3.1484	2.4956	3.1462	2.4435
N6	3.1003	2.0532	1.3304	2.1132	1.3316		2.0904	2.0577	2.0906	1.4524
H7	4.8073	3.8863	2.7675	4.0988	3.1484	2.0904		1.7895	1.7837	1.0917
H8	5.1482	4.0839	3.3033	3.7641	2.4956	2.0577	1.7895		1.7894	1.0890
H9	4.8088	3.8872	2.7697	4.0979	3.1462	2.0906	1.7837	1.7894		1.0917
C10	4.4724	3.4674	2.4500	3.5097	2.4435	1.4524	1.0917	1.0890	1.0917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.225	H1	C2	N4	123.818
C2	N3	N6	101.025	C2	N4	N5	105.923
N3	C2	N4	112.957	N3	N6	N5	114.020
N3	N6	C10	123.317	N4	N5	N6	106.076
N5	N6	C10	122.663	N6	C10	H7	109.694
N6	C10	H8	107.264	N6	C10	H9	109.707
H7	C10	H8	110.297	H7	C10	H9	109.560
H8	C10	H9	110.288

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

using model chemistry: B3LYP/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	H	0.135
2	C	0.266
3	N	-0.288
4	N	-0.296
5	N	-0.062
6	N	-0.059
7	H	0.156
8	H	0.161
9	H	0.156
10	C	-0.169

	x	y	z	Total
	-2.469	-1.445	-0.000	2.861
CHELPG
AIM
ESP

	x	y	z
x	8.551	-0.165	0.000
y	-0.165	6.420	0.001
z	0.000	0.001	3.734

<r²>	124.138
(<r²>)^1/2	11.142

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

using model chemistry: B3LYP/6-31G**

States and conformations

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