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	hartrees
Energy at 0K	-51.976727
Energy at 298.15K	-51.984374
Nuclear repulsion energy	121.482072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3912	3534	105.49
2	A	3324	3003	8.01
3	A	3209	2899	21.99
4	A	1760	1590	59.76
5	A	1630	1473	0.30
6	A	1592	1438	19.31
7	A	1557	1406	28.93
8	A	1544	1395	14.02
9	A	1447	1307	15.12
10	A	1230	1111	25.24
11	A	1195	1079	4.17
12	A	1175	1061	21.67
13	A	1112	1005	0.94
14	A	1078	974	4.43
15	A	720	651	5.62
16	A	357	323	4.43
17	A	3275	2959	22.49
18	A	1615	1459	9.00
19	A	1168	1056	0.30
20	A	798	721	5.60
21	A	762	688	12.75
22	A	596	539	102.67
23	A	293	265	0.00
24	A	82	74	0.68

Atom	x (Å)	y (Å)	z (Å)
N1	-1.155	-0.048	0.000
C2	0.000	0.548	0.000
C3	0.249	2.029	0.000
H4	0.809	2.324	0.882
H5	0.809	2.324	-0.882
H6	-0.705	2.538	0.000
N7	0.944	-0.406	0.000
N8	0.339	-1.601	0.000
N9	-0.898	-1.374	0.000
H10	1.938	-0.343	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.2994	2.5066	3.2034	3.2034	2.6246	2.1287	2.1549	1.3509	3.1062
C2	1.2994		1.5017	2.1421	2.1421	2.1112	1.3416	2.1754	2.1213	2.1323
C3	2.5066	1.5017		1.0855	1.0855	1.0813	2.5318	3.6308	3.5909	2.9110
H4	3.2034	2.1421	1.0855		1.7634	1.7648	2.8724	4.0506	4.1677	3.0273
H5	3.2034	2.1421	1.0855	1.7634		1.7648	2.8724	4.0506	4.1677	3.0273
H6	2.6246	2.1112	1.0813	1.7648	1.7648		3.3739	4.2684	3.9167	3.9088
N7	2.1287	1.3416	2.5318	2.8724	2.8724	3.3739		1.3392	2.0803	0.9959
N8	2.1549	2.1754	3.6308	4.0506	4.0506	4.2684	1.3392		1.2575	2.0342
N9	1.3509	2.1213	3.5909	4.1677	4.1677	3.9167	2.0803	1.2575		3.0170
H10	3.1062	2.1323	2.9110	3.0273	3.0273	3.9088	0.9959	2.0342	3.0170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.836	N1	C2	N7	107.405
N1	N9	N8	111.361	C2	N1	N9	106.319
C2	C3	H4	110.749	C2	C3	H5	110.749
C2	C3	H6	108.541	C2	N7	N8	108.477
C2	N7	H10	131.050	C3	C2	N7	125.759
H4	C3	H5	108.630	H4	C3	H6	109.069
H5	C3	H6	109.069	N7	N8	N9	106.437
N8	N7	H10	120.473

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

using model chemistry: HF/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	-0.101
2	C	0.090
3	C	-0.631
4	H	0.190
5	H	0.190
6	H	0.225
7	N	-0.248
8	N	-0.065
9	N	-0.066
10	H	0.415

	x	y	z	Total
	4.605	3.981	0.000	6.087
CHELPG
AIM
ESP

	x	y	z
x	6.848	0.262	0.000
y	0.262	7.646	0.000
z	0.000	0.000	4.315

<r²>	103.376
(<r²>)^1/2	10.167

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

using model chemistry: HF/CEP-121G*

States and conformations

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