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	hartrees
Energy at 0K	-297.281993
Energy at 298.15K	-297.289386
HF Energy	-296.975224
Nuclear repulsion energy	228.223082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3482	77.74
2	A'	3204	3042	1.32
3	A'	3095	2938	10.82
4	A'	1602	1521	43.18
5	A'	1543	1465	1.27
6	A'	1461	1387	0.15
7	A'	1439	1366	25.77
8	A'	1363	1294	2.93
9	A'	1262	1198	19.50
10	A'	1116	1059	3.32
11	A'	1082	1027	6.02
12	A'	1070	1015	28.68
13	A'	1019	967	0.34
14	A'	1008	956	1.43
15	A'	690	655	3.59
16	A'	338	320	4.04
17	A"	3159	2999	8.32
18	A"	1533	1456	10.14
19	A"	1094	1039	1.80
20	A"	733	696	6.89
21	A"	703	668	18.33
22	A"	567	538	78.74
23	A"	268	254	0.08
24	A"	83	79	0.56

Atom	x (Å)	y (Å)	z (Å)
N1	-1.147	-0.055	0.000
C2	0.000	0.599	0.000
C3	0.186	2.078	0.000
H4	0.735	2.410	0.886
H5	0.735	2.410	-0.886
H6	-0.795	2.552	0.000
N7	0.993	-0.322	0.000
N8	0.443	-1.559	0.000
N9	-0.831	-1.382	0.000
H10	1.997	-0.211	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3201	2.5151	3.2248	3.2248	2.6304	2.1564	2.1887	1.3647	3.1479
C2	1.3201		1.4906	2.1454	2.1454	2.1085	1.3543	2.2029	2.1488	2.1554
C3	2.5151	1.4906		1.0936	1.0936	1.0895	2.5318	3.6458	3.6069	2.9191
H4	3.2248	2.1454	1.0936		1.7715	1.7738	2.8828	4.0762	4.1973	3.0407
H5	3.2248	2.1454	1.0936	1.7715		1.7738	2.8828	4.0762	4.1973	3.0407
H6	2.6304	2.1085	1.0895	1.7738	1.7738		3.3845	4.2931	3.9346	3.9284
N7	2.1564	1.3543	2.5318	2.8828	2.8828	3.3845		1.3535	2.1102	1.0103
N8	2.1887	2.2029	3.6458	4.0762	4.0762	4.2931	1.3535		1.2867	2.0566
N9	1.3647	2.1488	3.6069	4.1973	4.1973	3.9346	2.1102	1.2867		3.0613
H10	3.1479	2.1554	2.9191	3.0407	3.0407	3.9284	1.0103	2.0566	3.0613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.865	N1	C2	N7	107.467
N1	N9	N8	111.242	C2	N1	N9	106.321
C2	C3	H4	111.307	C2	C3	H5	111.307
C2	C3	H6	108.614	C2	N7	N8	108.882
C2	N7	H10	130.886	C3	C2	N7	125.667
H4	C3	H5	108.182	H4	C3	H6	108.681
H5	C3	H6	108.681	N7	N8	N9	106.087
N8	N7	H10	120.231

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

using model chemistry: B2PLYP/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	-0.378
2	C	0.568
3	C	-0.535
4	H	0.191
5	H	0.191
6	H	0.220
7	N	-0.525
8	N	-0.039
9	N	-0.082
10	H	0.388

	x	y	z
x	6.645	0.282	0.000
y	0.282	7.919	0.000
z	0.000	0.000	3.699

<r²>	129.193
(<r²>)^1/2	11.366

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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