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	hartrees
Energy at 0K	-297.594594
Energy at 298.15K	-297.601958
HF Energy	-297.594594
Nuclear repulsion energy	228.169038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3484	58.24
2	A'	3173	3044	2.75
3	A'	3063	2939	15.06
4	A'	1588	1524	41.22
5	A'	1532	1470	1.41
6	A'	1449	1390	0.22
7	A'	1425	1367	25.50
8	A'	1360	1305	3.49
9	A'	1268	1217	19.45
10	A'	1108	1063	2.96
11	A'	1073	1029	10.52
12	A'	1055	1012	24.00
13	A'	1009	968	0.14
14	A'	998	957	1.25
15	A'	682	655	3.50
16	A'	329	316	3.88
17	A"	3123	2996	11.73
18	A"	1526	1464	9.03
19	A"	1081	1037	1.60
20	A"	730	700	6.87
21	A"	700	672	20.37
22	A"	570	547	73.95
23	A"	265	254	0.06
24	A"	84	80	0.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.147	-0.054	0.000
C2	0.000	0.599	0.000
C3	0.186	2.082	0.000
H4	0.736	2.414	0.887
H5	0.736	2.414	-0.887
H6	-0.797	2.555	0.000
N7	0.993	-0.325	0.000
N8	0.442	-1.561	0.000
N9	-0.830	-1.381	0.000
H10	1.999	-0.218	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3198	2.5178	3.2282	3.2282	2.6320	2.1568	2.1905	1.3649	3.1499
C2	1.3198		1.4945	2.1496	2.1496	2.1118	1.3566	2.2055	2.1473	2.1592
C3	2.5178	1.4945		1.0954	1.0954	1.0909	2.5390	3.6525	3.6093	2.9282
H4	3.2282	2.1496	1.0954		1.7748	1.7771	2.8904	4.0834	4.2000	3.0503
H5	3.2282	2.1496	1.0954	1.7748		1.7771	2.8904	4.0834	4.2000	3.0503
H6	2.6320	2.1118	1.0909	1.7771	1.7771		3.3910	4.2988	3.9364	3.9374
N7	2.1568	1.3566	2.5390	2.8904	2.8904	3.3910		1.3531	2.1061	1.0118
N8	2.1905	2.2055	3.6525	4.0834	4.0834	4.2988	1.3531		1.2845	2.0563
N9	1.3649	2.1473	3.6093	4.2000	4.2000	3.9364	2.1061	1.2845		3.0583
H10	3.1499	2.1592	2.9282	3.0503	3.0503	3.9374	1.0118	2.0563	3.0583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.810	N1	C2	N7	107.375
N1	N9	N8	111.504	C2	N1	N9	106.213
C2	C3	H4	111.266	C2	C3	H5	111.266
C2	C3	H6	108.528	C2	N7	N8	108.962
C2	N7	H10	130.920	C3	C2	N7	125.814
H4	C3	H5	108.217	H4	C3	H6	108.752
H5	C3	H6	108.752	N7	N8	N9	105.946
N8	N7	H10	120.119

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

using model chemistry: TPSSh/6-31G*

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	-0.366
2	C	0.564
3	C	-0.560
4	H	0.195
5	H	0.195
6	H	0.223
7	N	-0.492
8	N	-0.041
9	N	-0.089
10	H	0.371

	x	y	z	Total
	4.134	3.999	0.000	5.752
CHELPG
AIM
ESP

	x	y	z
x	6.774	0.283	0.000
y	0.283	8.154	0.000
z	0.000	0.000	3.753

<r²>	129.117
(<r²>)^1/2	11.363

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

using model chemistry: TPSSh/6-31G*

States and conformations

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