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	hartrees
Energy at 0K	-293.649666
Energy at 298.15K	-293.656181
Nuclear repulsion energy	215.487858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3278	26.79
2	A	3385	3131	1.15
3	A	3207	2967	0.21
4	A	1613	1493	5.13
5	A	1505	1393	0.03
6	A	1492	1381	33.40
7	A	1355	1254	8.73
8	A	1258	1164	11.25
9	A	1074	993	0.41
10	A	1020	943	0.53
11	A	1001	926	2.39
12	A	936	866	11.79
13	A	918	849	3.74
14	A	846	782	9.15
15	A	636	588	2.08
16	A	307	284	1.59
17	A	3349	3099	0.00
18	A	1609	1488	8.02
19	A	1104	1022	3.72
20	A	606	560	10.01
21	A	602	557	13.98
22	A	399	369	68.83
23	A	237	219	0.10
24	A	92	85	0.51

Atom	x (Å)	y (Å)	z (Å)
N1	-1.235	-0.005	0.000
C2	0.000	0.637	0.000
C3	0.231	2.157	0.000
H4	0.798	2.472	0.903
H5	0.798	2.472	-0.903
H6	-0.755	2.664	0.000
N7	1.042	-0.318	0.000
N8	0.483	-1.674	0.000
N9	-0.907	-1.462	0.000
H10	2.091	-0.154	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3917	2.6121	3.3290	3.3290	2.7123	2.2984	2.3950	1.4935	3.3290
C2	1.3917		1.5379	2.1953	2.1953	2.1635	1.4135	2.3604	2.2865	2.2353
C3	2.6121	1.5379		1.1115	1.1115	1.1081	2.6050	3.8392	3.7939	2.9668
H4	3.3290	2.1953	1.1115		1.8053	1.8060	2.9427	4.2545	4.3816	3.0631
H5	3.3290	2.1953	1.1115	1.8053		1.8060	2.9427	4.2545	4.3816	3.0631
H6	2.7123	2.1635	1.1081	1.8060	1.8060		3.4820	4.5113	4.1293	4.0050
N7	2.2984	1.4135	2.6050	2.9427	2.9427	3.4820		1.4662	2.2601	1.0615
N8	2.3950	2.3604	3.8392	4.2545	4.2545	4.5113	1.4662		1.4064	2.2122
N9	1.4935	2.2865	3.7939	4.3816	4.3816	4.1293	2.2601	1.4064		3.2709
H10	3.3290	2.2353	2.9668	3.0631	3.0631	4.0050	1.0615	2.2122	3.2709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.086	N1	C2	N7	110.038
N1	N9	N8	111.330	C2	N1	N9	104.785
C2	C3	H4	110.887	C2	C3	H5	110.887
C2	C3	H6	108.614	C2	N7	N8	110.092
C2	N7	H10	128.601	C3	C2	N7	123.876
H4	C3	H5	108.598	H4	C3	H6	108.906
H5	C3	H6	108.906	N7	N8	N9	103.756
N8	N7	H10	121.307

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

using model chemistry: BLYP/STO-3G

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	-0.155
2	C	0.139
3	C	-0.219
4	H	0.096
5	H	0.096
6	H	0.111
7	N	-0.191
8	N	-0.049
9	N	-0.067
10	H	0.240

	x	y	z	Total
	3.744	3.381	0.000	5.045
CHELPG
AIM
ESP

	x	y	z
x	4.712	0.311	0.000
y	0.311	5.722	0.000
z	0.000	0.000	1.738

<r²>	139.174
(<r²>)^1/2	11.797

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

using model chemistry: BLYP/STO-3G

States and conformations

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