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	hartrees
Energy at 0K	-297.269030
Energy at 298.15K	-297.276345
Nuclear repulsion energy	227.092109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3509	52.52
2	A	3100	3082	0.57
3	A	2983	2966	12.61
4	A	1541	1532	39.24
5	A	1432	1424	0.34
6	A	1358	1350	26.95
7	A	1348	1340	1.27
8	A	1301	1293	2.81
9	A	1213	1206	16.95
10	A	1081	1075	1.90
11	A	1043	1037	11.82
12	A	1013	1007	21.62
13	A	979	974	0.66
14	A	946	940	0.23
15	A	676	672	2.58
16	A	325	323	3.77
17	A	3053	3035	5.59
18	A	1406	1398	9.40
19	A	1013	1007	2.13
20	A	717	713	5.76
21	A	683	679	17.28
22	A	562	558	53.57
23	A	260	259	0.01
24	A	90	89	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	-1.156	-0.059	0.000
C2	0.000	0.605	0.000
C3	0.176	2.083	0.000
H4	0.730	2.429	0.897
H5	0.730	2.429	-0.897
H6	-0.822	2.556	0.000
N7	0.999	-0.319	0.000
N8	0.459	-1.568	0.000
N9	-0.832	-1.389	0.000
H10	2.014	-0.197	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3330	2.5231	3.2485	3.2485	2.6369	2.1708	2.2097	1.3688	3.1729
C2	1.3330		1.4894	2.1602	2.1602	2.1179	1.3607	2.2200	2.1604	2.1676
C3	2.5231	1.4894		1.1089	1.1089	1.1046	2.5396	3.6619	3.6161	2.9287
H4	3.2485	2.1602	1.1089		1.7931	1.7965	2.9036	4.1052	4.2219	3.0580
H5	3.2485	2.1602	1.1089	1.7931		1.7965	2.9036	4.1052	4.2219	3.0580
H6	2.6369	2.1179	1.1046	1.7965	1.7965		3.4037	4.3182	3.9456	3.9527
N7	2.1708	1.3607	2.5396	2.9036	2.9036	3.4037		1.3603	2.1210	1.0221
N8	2.2097	2.2200	3.6619	4.1052	4.1052	4.3182	1.3603		1.3032	2.0728
N9	1.3688	2.1604	3.6161	4.2219	4.2219	3.9456	2.1210	1.3032		3.0856
H10	3.1729	2.1676	2.9287	3.0580	3.0580	3.9527	1.0221	2.0728	3.0856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.662	N1	C2	N7	107.384
N1	N9	N8	111.550	C2	N1	N9	106.179
C2	C3	H4	111.645	C2	C3	H5	111.645
C2	C3	H6	108.553	C2	N7	N8	109.347
C2	N7	H10	130.386	C3	C2	N7	125.954
H4	C3	H5	107.895	H4	C3	H6	108.506
H5	C3	H6	108.506	N7	N8	N9	105.540
N8	N7	H10	120.267

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-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	N	-0.191
2	C	0.113
3	C	-0.006
4	H	0.065
5	H	0.065
6	H	0.072
7	N	-0.059
8	N	-0.072
9	N	-0.097
10	H	0.109

	x	y	z	Total
	3.986	3.790	0.000	5.501
CHELPG
AIM
ESP

	x	y	z
x	6.979	0.287	0.000
y	0.287	8.633	0.000
z	0.000	0.000	3.916

<r²>	129.934
(<r²>)^1/2	11.399

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)