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	hartrees
Energy at 0K	-294.100154
Energy at 298.15K	-294.107871
Nuclear repulsion energy	227.968371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3488	151.75
2	A	3321	2997	0.51
3	A	3215	2902	6.84
4	A	1705	1539	73.03
5	A	1649	1488	4.63
6	A	1588	1433	9.84
7	A	1487	1342	24.56
8	A	1450	1309	12.37
9	A	1325	1196	11.80
10	A	1181	1066	2.12
11	A	1138	1027	15.82
12	A	1111	1002	3.37
13	A	1001	903	14.50
14	A	941	849	19.09
15	A	709	640	3.13
16	A	351	317	3.65
17	A	3267	2949	6.94
18	A	1658	1497	13.16
19	A	1214	1096	10.70
20	A	787	711	13.12
21	A	760	686	160.42
22	A	752	679	3.30
23	A	305	275	0.00
24	A	118	107	0.25

Atom	x (Å)	y (Å)	z (Å)
N1	-1.143	-0.024	0.000
C2	0.000	0.599	0.000
C3	0.194	2.074	0.000
H4	0.742	2.388	0.880
H5	0.742	2.388	-0.880
H6	-0.774	2.550	0.000
N7	0.996	-0.309	0.000
N8	0.430	-1.575	0.000
N9	-0.835	-1.400	0.000
H10	1.984	-0.198	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3016	2.4878	3.1856	3.1856	2.6001	2.1577	2.2094	1.4103	3.1316
C2	1.3016		1.4878	2.1279	2.1279	2.0990	1.3472	2.2162	2.1662	2.1377
C3	2.4878	1.4878		1.0838	1.0838	1.0790	2.5136	3.6568	3.6232	2.8918
H4	3.1856	2.1279	1.0838		1.7610	1.7612	2.8479	4.0719	4.1968	3.0003
H5	3.1856	2.1279	1.0838	1.7610		1.7612	2.8479	4.0719	4.1968	3.0003
H6	2.6001	2.0990	1.0790	1.7612	1.7612		3.3620	4.2973	3.9504	3.8930
N7	2.1577	1.3472	2.5136	2.8479	2.8479	3.3620		1.3873	2.1313	0.9941
N8	2.2094	2.2162	3.6568	4.0719	4.0719	4.2973	1.3873		1.2769	2.0764
N9	1.4103	2.1662	3.6232	4.1968	4.1968	3.9504	2.1313	1.2769		3.0642
H10	3.1316	2.1377	2.8918	3.0003	3.0003	3.8930	0.9941	2.0764	3.0642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.082	N1	C2	N7	109.082
N1	N9	N8	110.510	C2	N1	N9	105.955
C2	C3	H4	110.696	C2	C3	H5	110.696
C2	C3	H6	108.676	C2	N7	N8	108.270
C2	N7	H10	131.266	C3	C2	N7	124.835
H4	C3	H5	108.667	H4	C3	H6	109.037
H5	C3	H6	109.037	N7	N8	N9	106.182
N8	N7	H10	120.464

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

using model chemistry: HF/3-21G*

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	CHELPG
1	N	-0.460	-0.500
2	C	0.718	0.690
3	C	-0.629	-0.615
4	H	0.246	0.165
5	H	0.246	0.165
6	H	0.279	0.195
7	N	-0.727	-0.040
8	N	-0.010	-0.252
9	N	-0.075	-0.039
10	H	0.411	0.233

	x	y	z	Total
	4.505	4.358	0.000	6.268
CHELPG	4.284	4.094	0.000	5.925
AIM
ESP

	x	y	z
x	5.905	0.298	0.000
y	0.298	6.711	0.000
z	0.000	0.000	2.970

<r²>	129.741
(<r²>)^1/2	11.390

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

using model chemistry: HF/3-21G*

States and conformations

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