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	hartrees
Energy at 0K	-53.282319
Energy at 298.15K	-53.289627
Nuclear repulsion energy	119.332017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3517	56.45
2	A	3142	3046	5.09
3	A	3034	2941	19.06
4	A	1565	1517	44.73
5	A	1502	1456	1.90
6	A	1424	1380	0.54
7	A	1395	1352	29.34
8	A	1347	1305	5.72
9	A	1262	1224	19.89
10	A	1090	1057	6.04
11	A	1064	1031	13.09
12	A	1030	998	19.91
13	A	995	964	0.12
14	A	979	949	2.48
15	A	669	649	3.30
16	A	330	320	3.85
17	A	3093	2998	16.45
18	A	1494	1448	10.31
19	A	1064	1031	0.57
20	A	716	694	5.60
21	A	691	670	21.48
22	A	550	533	70.60
23	A	259	251	0.01
24	A	74	72	0.42

Atom	x (Å)	y (Å)	z (Å)
N1	-1.178	-0.049	0.000
C2	0.000	0.563	0.000
C3	0.240	2.048	0.000
H4	0.801	2.362	0.889
H5	0.801	2.362	-0.889
H6	-0.728	2.556	0.000
N7	0.964	-0.400	0.000
N8	0.366	-1.631	0.000
N9	-0.913	-1.400	0.000
H10	1.975	-0.326	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3273	2.5313	3.2431	3.2431	2.6434	2.1700	2.2104	1.3772	3.1650
C2	1.3273		1.5043	2.1603	2.1603	2.1216	1.3624	2.2244	2.1655	2.1661
C3	2.5313	1.5043		1.0971	1.0971	1.0928	2.5530	3.6814	3.6363	2.9411
H4	3.2431	2.1603	1.0971		1.7780	1.7794	2.9057	4.1136	4.2288	3.0649
H5	3.2431	2.1603	1.0971	1.7780		1.7794	2.9057	4.1136	4.2288	3.0649
H6	2.6434	2.1216	1.0928	1.7794	1.7794		3.4057	4.3275	3.9607	3.9514
N7	2.1700	1.3624	2.5530	2.9057	2.9057	3.4057		1.3685	2.1268	1.0142
N8	2.2104	2.2244	3.6814	4.1136	4.1136	4.3275	1.3685		1.2997	2.0717
N9	1.3772	2.1655	3.6363	4.2288	4.2288	3.9607	2.1268	1.2997		3.0815
H10	3.1650	2.1661	2.9411	3.0649	3.0649	3.9514	1.0142	2.0717	3.0815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.629	N1	C2	N7	107.557
N1	N9	N8	111.297	C2	N1	N9	106.381
C2	C3	H4	111.320	C2	C3	H5	111.320
C2	C3	H6	108.515	C2	N7	N8	109.086
C2	N7	H10	130.853	C3	C2	N7	125.813
H4	C3	H5	108.249	H4	C3	H6	108.686
H5	C3	H6	108.686	N7	N8	N9	105.678
N8	N7	H10	120.061

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

using model chemistry: B3LYP/CEP-121G*

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	-0.013
2	C	0.031
3	C	-0.668
4	H	0.191
5	H	0.191
6	H	0.218
7	N	-0.170
8	N	-0.064
9	N	-0.085
10	H	0.368

	x	y	z	Total
	4.362	3.873	0.000	5.833
CHELPG
AIM
ESP

	x	y	z
x	7.403	0.331	0.000
y	0.331	8.754	0.000
z	0.000	0.000	4.493

<r²>	105.729
(<r²>)^1/2	10.282

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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