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	hartrees
Energy at 0K	-295.800086
Energy at 298.15K	-295.807783
HF Energy	-295.800086
Nuclear repulsion energy	232.198843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3523	120.30
2	A'	3333	2995	3.52
3	A'	3223	2896	14.86
4	A'	1788	1607	61.41
5	A'	1646	1479	1.25
6	A'	1615	1451	18.35
7	A'	1579	1419	29.36
8	A'	1565	1406	5.65
9	A'	1462	1314	15.47
10	A'	1242	1116	20.25
11	A'	1210	1087	3.88
12	A'	1190	1069	26.30
13	A'	1128	1014	1.29
14	A'	1092	981	3.28
15	A'	733	658	5.36
16	A'	363	327	4.51
17	A"	3282	2949	14.58
18	A"	1626	1461	8.90
19	A"	1180	1060	1.86
20	A"	814	731	5.49
21	A"	775	696	8.73
22	A"	618	555	115.92
23	A"	300	270	0.02
24	A"	88	79	0.69

Atom	x (Å)	y (Å)	z (Å)
N1	-1.124	-0.055	0.000
C2	0.000	0.584	0.000
C3	0.189	2.063	0.000
H4	0.736	2.384	0.879
H5	0.736	2.384	-0.879
H6	-0.782	2.537	0.000
N7	0.975	-0.327	0.000
N8	0.423	-1.537	0.000
N9	-0.815	-1.361	0.000
H10	1.963	-0.224	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.2928	2.4920	3.1908	3.1908	2.6152	2.1159	2.1412	1.3416	3.0917
C2	1.2928		1.4909	2.1339	2.1339	2.1039	1.3344	2.1624	2.1088	2.1234
C3	2.4920	1.4909		1.0844	1.0844	1.0802	2.5162	3.6072	3.5680	2.8951
H4	3.1908	2.1339	1.0844		1.7588	1.7610	2.8599	4.0298	4.1474	3.0135
H5	3.1908	2.1339	1.0844	1.7588		1.7610	2.8599	4.0298	4.1474	3.0135
H6	2.6152	2.1039	1.0802	1.7610	1.7610		3.3602	4.2482	3.8984	3.8940
N7	2.1159	1.3344	2.5162	2.8599	2.8599	3.3602		1.3293	2.0666	0.9941
N8	2.1412	2.1624	3.6072	4.0298	4.0298	4.2482	1.3293		1.2499	2.0239
N9	1.3416	2.1088	3.5680	4.1474	4.1474	3.8984	2.0666	1.2499		3.0018
H10	3.0917	2.1234	2.8951	3.0135	3.0135	3.8940	0.9941	2.0239	3.0018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.922	N1	C2	N7	107.277
N1	N9	N8	111.387	C2	N1	N9	106.338
C2	C3	H4	110.929	C2	C3	H5	110.929
C2	C3	H6	108.773	C2	N7	N8	108.539
C2	N7	H10	130.980	C3	C2	N7	125.801
H4	C3	H5	108.384	H4	C3	H6	108.890
H5	C3	H6	108.890	N7	N8	N9	106.459
N8	N7	H10	120.481

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

using model chemistry: HF/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	-0.415
2	C	0.590
3	C	-0.543
4	H	0.200
5	H	0.200
6	H	0.234
7	N	-0.597
8	N	-0.020
9	N	-0.070
10	H	0.422

	x	y	Total
	4.362	4.107	5.991
CHELPG	4.158	3.861	5.674
AIM	-0.170	-1.568	1.577
ESP	4.275	3.986	5.846

	x	y	z
x	6.326	0.249	-0.001
y	0.249	7.153	0.001
z	-0.001	0.001	3.637

<r²>	126.406
(<r²>)^1/2	11.243

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

using model chemistry: HF/6-31G*

States and conformations

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