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	hartrees
Energy at 0K	-296.005609
Energy at 298.15K	-296.013009
Nuclear repulsion energy	229.536707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3492	76.11
2	A	3107	3073	0.23
3	A	2988	2955	6.48
4	A	1587	1570	43.23
5	A	1450	1434	4.67
6	A	1357	1342	4.10
7	A	1352	1338	28.95
8	A	1311	1297	0.07
9	A	1242	1228	20.24
10	A	1148	1135	5.79
11	A	1083	1071	2.01
12	A	1062	1050	23.51
13	A	1013	1002	7.69
14	A	934	924	0.81
15	A	696	688	2.76
16	A	324	320	4.58
17	A	3066	3032	1.16
18	A	1382	1366	12.70
19	A	1002	991	3.88
20	A	737	729	5.08
21	A	694	687	18.87
22	A	604	597	55.53
23	A	264	261	0.02
24	A	93	92	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	-1.140	-0.070	0.000
C2	0.000	0.600	0.000
C3	0.160	2.061	0.000
H4	0.706	2.419	0.897
H5	0.706	2.419	-0.897
H6	-0.847	2.518	0.000
N7	0.991	-0.314	0.000
N8	0.462	-1.545	0.000
N9	-0.817	-1.376	0.000
H10	2.007	-0.189	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3223	2.4960	3.2259	3.2259	2.6045	2.1454	2.1783	1.3452	3.1499
C2	1.3223		1.4701	2.1476	2.1476	2.0974	1.3477	2.1940	2.1376	2.1565
C3	2.4960	1.4701		1.1094	1.1094	1.1059	2.5161	3.6189	3.5728	2.9113
H4	3.2259	2.1476	1.1094		1.7935	1.7965	2.8899	4.0714	4.1860	3.0490
H5	3.2259	2.1476	1.1094	1.7935		1.7965	2.8899	4.0714	4.1860	3.0490
H6	2.6045	2.0974	1.1059	1.7965	1.7965		3.3763	4.2692	3.8940	3.9341
N7	2.1454	1.3477	2.5161	2.8899	2.8899	3.3763		1.3403	2.0972	1.0238
N8	2.1783	2.1940	3.6189	4.0714	4.0714	4.2692	1.3403		1.2907	2.0559
N9	1.3452	2.1376	3.5728	4.1860	4.1860	3.8940	2.0972	1.2907		3.0638
H10	3.1499	2.1565	2.9113	3.0490	3.0490	3.9341	1.0238	2.0559	3.0638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.644	N1	C2	N7	106.931
N1	N9	N8	111.441	C2	N1	N9	106.517
C2	C3	H4	111.966	C2	C3	H5	111.966
C2	C3	H6	108.186	C2	N7	N8	109.415
C2	N7	H10	130.336	C3	C2	N7	126.424
H4	C3	H5	107.858	H4	C3	H6	108.376
H5	C3	H6	108.376	N7	N8	N9	105.695
N8	N7	H10	120.249

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

using model chemistry: LSDA/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	-0.156
2	C	0.056
3	C	-0.116
4	H	0.101
5	H	0.101
6	H	0.108
7	N	-0.065
8	N	-0.072
9	N	-0.100
10	H	0.144

	x	y	z	Total
	4.079	3.913	0.000	5.653
CHELPG
AIM
ESP

	x	y	z
x	6.832	0.272	0.000
y	0.272	8.505	0.000
z	0.000	0.000	3.917

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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