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	hartrees
Energy at 0K	-297.265383
Energy at 298.15K	-297.272871
Nuclear repulsion energy	230.084685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3195	0.20
2	A	3126	3108	0.06
3	A	3086	3068	4.20
4	A	3001	2983	17.58
5	A	1450	1442	5.26
6	A	1416	1407	13.59
7	A	1398	1390	11.17
8	A	1385	1377	4.76
9	A	1365	1357	2.63
10	A	1272	1265	10.54
11	A	1250	1242	11.13
12	A	1205	1198	6.61
13	A	1120	1114	9.18
14	A	1089	1083	0.31
15	A	1013	1007	24.14
16	A	994	989	9.96
17	A	974	968	14.28
18	A	846	841	11.25
19	A	706	702	8.86
20	A	702	698	4.09
21	A	670	666	5.80
22	A	360	358	4.24
23	A	224	223	3.95
24	A	95	95	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.321	-1.218	0.000
C2	1.415	-0.605	0.000
N3	0.181	-1.131	-0.000
N4	1.421	0.757	-0.000
N5	0.152	1.123	0.000
N6	-0.559	-0.019	-0.000
H7	-2.383	-0.552	-0.901
H8	-2.343	1.022	-0.002
H9	-2.383	-0.548	0.904
C10	-2.011	-0.030	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0942	2.1421	2.1707	3.1914	3.1198	4.8365	5.1746	4.8374	4.4925
C2	1.0942		1.3416	1.3621	2.1401	2.0590	3.9044	4.0953	3.9048	3.4742
N3	2.1421	1.3416		2.2592	2.2545	1.3358	2.7792	3.3181	2.7810	2.4534
N4	2.1707	1.3621	2.2592		1.3204	2.1266	4.1231	3.7735	4.1224	3.5213
N5	3.1914	2.1401	2.2545	1.3204		1.3454	3.1700	2.4976	3.1683	2.4516
N6	3.1198	2.0590	1.3358	2.1266	1.3454		2.1036	2.0660	2.1038	1.4524
H7	4.8365	3.9044	2.7792	4.1231	3.1700	2.1036		1.8134	1.8053	1.1062
H8	5.1746	4.0953	3.3181	3.7735	2.4976	2.0660	1.8134		1.8133	1.1033
H9	4.8374	3.9048	2.7810	4.1224	3.1683	2.1038	1.8053	1.8133		1.1062
C10	4.4925	3.4742	2.4534	3.5213	2.4516	1.4524	1.1062	1.1033	1.1062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	122.819	H1	C2	N4	123.825
C2	N3	N6	100.531	C2	N4	N5	105.832
N3	C2	N4	113.356	N3	N6	N5	114.455
N3	N6	C10	123.210	N4	N5	N6	105.827
N5	N6	C10	122.335	N6	C10	H7	109.867
N6	C10	H8	107.086	N6	C10	H9	109.876
H7	C10	H8	110.316	H7	C10	H9	109.364
H8	C10	H9	110.307

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.035
2	C	0.151
3	N	-0.165
4	N	-0.179
5	N	-0.061
6	N	-0.064
7	H	0.071
8	H	0.067
9	H	0.071
10	C	0.074

	x	y	z	Total
	-2.419	-1.359	0.000	2.775
CHELPG
AIM
ESP

	x	y	z
x	9.166	-0.266	-0.000
y	-0.266	6.619	-0.000
z	-0.000	-0.000	3.914

<r²>	125.167
(<r²>)^1/2	11.188

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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