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	hartrees
Energy at 0K	-297.357738
Energy at 298.15K	-297.365248
HF Energy	-297.357738
Nuclear repulsion energy	231.028055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3167	0.31
2	A	3108	3071	0.29
3	A	3072	3035	4.53
4	A	2999	2963	15.94
5	A	1460	1442	4.97
6	A	1428	1411	11.03
7	A	1426	1409	13.18
8	A	1395	1379	0.84
9	A	1369	1352	6.71
10	A	1276	1260	11.94
11	A	1245	1229	10.28
12	A	1192	1178	7.22
13	A	1126	1112	8.69
14	A	1106	1093	0.09
15	A	1014	1002	21.87
16	A	995	983	10.40
17	A	978	966	11.72
18	A	857	847	12.87
19	A	705	697	4.07
20	A	702	693	9.07
21	A	677	668	7.25
22	A	362	358	4.98
23	A	229	227	4.19
24	A	100	98	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	2.316	-1.208	-0.001
C2	1.417	-0.601	-0.002
N3	0.184	-1.120	0.000
N4	1.420	0.751	0.003
N5	0.149	1.116	-0.002
N6	-0.560	-0.017	-0.000
H7	-2.376	-0.554	-0.893
H8	-2.349	1.007	-0.003
H9	-2.375	-0.547	0.898
C10	-2.013	-0.033	0.001

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0848	2.1335	2.1551	3.1778	3.1127	4.8204	5.1647	4.8222	4.4853
C2	1.0848		1.3379	1.3524	2.1346	2.0615	3.8966	4.0955	3.8982	3.4765
N3	2.1335	1.3379		2.2425	2.2368	1.3304	2.7699	3.3085	2.7723	2.4511
N4	2.1551	1.3524	2.2425		1.3215	2.1235	4.1123	3.7775	4.1097	3.5207
N5	3.1778	2.1346	2.2368	1.3215		1.3373	3.1559	2.5010	3.1547	2.4486
N6	3.1127	2.0615	1.3304	2.1235	1.3373		2.0934	2.0621	2.0937	1.4528
H7	4.8204	3.8966	2.7699	4.1123	3.1559	2.0934		1.7972	1.7906	1.0960
H8	5.1647	4.0955	3.3085	3.7775	2.5010	2.0621	1.7972		1.7972	1.0937
H9	4.8222	3.8982	2.7723	4.1097	3.1547	2.0937	1.7906	1.7972		1.0960
C10	4.4853	3.4765	2.4511	3.5207	2.4486	1.4528	1.0960	1.0937	1.0960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.107	H1	C2	N4	123.955
C2	N3	N6	101.172	C2	N4	N5	105.929
N3	C2	N4	112.937	N3	N6	N5	113.957
N3	N6	C10	123.388	N4	N5	N6	106.004
N5	N6	C10	122.655	N6	C10	H7	109.641
N6	C10	H8	107.304	N6	C10	H9	109.663
H7	C10	H8	110.326	H7	C10	H9	109.554
H8	C10	H9	110.322

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.110
2	C	-0.017
3	N	-0.225
4	N	-0.141
5	N	-0.135
6	N	0.234
7	H	0.121
8	H	0.128
9	H	0.121
10	C	-0.195

	x	y	z	Total
	-2.472	-1.438	0.000	2.860
CHELPG
AIM
ESP

	x	y	z
x	9.932	-0.113	0.000
y	-0.113	7.641	-0.000
z	0.000	-0.000	5.069

<r²>	124.855
(<r²>)^1/2	11.174

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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