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	hartrees
Energy at 0K	-297.491054
Energy at 298.15K	-297.498526
Nuclear repulsion energy	230.146553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3534	78.95
2	A	3184	3049	0.76
3	A	3068	2938	9.76
4	A	1614	1546	47.83
5	A	1503	1440	0.60
6	A	1431	1371	25.56
7	A	1416	1356	2.70
8	A	1382	1324	2.15
9	A	1298	1243	16.21
10	A	1147	1098	5.42
11	A	1104	1058	5.77
12	A	1087	1041	28.18
13	A	1032	988	0.99
14	A	991	949	0.25
15	A	695	666	3.37
16	A	333	319	4.01
17	A	3138	3005	5.72
18	A	1478	1416	8.55
19	A	1063	1018	2.36
20	A	748	717	5.52
21	A	713	683	13.69
22	A	605	580	63.65
23	A	275	264	0.10
24	A	88	84	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.138	-0.062	0.000
C2	0.000	0.594	0.000
C3	0.172	2.065	0.000
H4	0.717	2.403	0.884
H5	0.717	2.403	-0.884
H6	-0.812	2.528	0.000
N7	0.986	-0.317	0.000
N8	0.452	-1.545	0.000
N9	-0.820	-1.374	0.000
H10	1.985	-0.202	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3137	2.4983	3.2100	3.2100	2.6110	2.1389	2.1739	1.3494	3.1257
C2	1.3137		1.4807	2.1377	2.1377	2.0978	1.3422	2.1867	2.1316	2.1382
C3	2.4983	1.4807		1.0923	1.0923	1.0883	2.5166	3.6210	3.5786	2.9018
H4	3.2100	2.1377	1.0923		1.7678	1.7712	2.8728	4.0554	4.1725	3.0288
H5	3.2100	2.1377	1.0923	1.7678		1.7712	2.8728	4.0554	4.1725	3.0288
H6	2.6110	2.0978	1.0883	1.7712	1.7712		3.3656	4.2652	3.9019	3.9083
N7	2.1389	1.3422	2.5166	2.8728	2.8728	3.3656		1.3398	2.0920	1.0055
N8	2.1739	2.1867	3.6210	4.0554	4.0554	4.2652	1.3398		1.2827	2.0387
N9	1.3494	2.1316	3.5786	4.1725	4.1725	3.9019	2.0920	1.2827		3.0393
H10	3.1257	2.1382	2.9018	3.0288	3.0288	3.9083	1.0055	2.0387	3.0393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.667	N1	C2	N7	107.281
N1	N9	N8	111.343	C2	N1	N9	106.336
C2	C3	H4	111.473	C2	C3	H5	111.473
C2	C3	H6	108.519	C2	N7	N8	109.239
C2	N7	H10	130.684	C3	C2	N7	126.053
H4	C3	H5	108.042	H4	C3	H6	108.629
H5	C3	H6	108.629	N7	N8	N9	105.800
N8	N7	H10	120.076

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.275
2	C	0.443
3	C	-0.515
4	H	0.160
5	H	0.160
6	H	0.186
7	N	-0.281
8	N	-0.080
9	N	-0.098
10	H	0.301

	x	y	z	Total
	4.035	3.907	0.000	5.617
CHELPG
AIM
ESP

	x	y	z
x	6.814	0.265	0.000
y	0.265	8.283	0.000
z	0.000	0.000	4.132

<r²>	127.116
(<r²>)^1/2	11.275

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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