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	hartrees
Energy at 0K	-51.965953
Energy at 298.15K	-51.973593
Nuclear repulsion energy	121.146448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3929	3528	125.79
2	A	3358	3015	11.43
3	A	3247	2916	27.75
4	A	1778	1596	54.86
5	A	1631	1465	3.40
6	A	1618	1453	20.52
7	A	1563	1403	31.27
8	A	1548	1390	13.49
9	A	1457	1308	16.05
10	A	1250	1122	26.27
11	A	1209	1086	10.47
12	A	1180	1059	13.59
13	A	1112	998	2.23
14	A	1083	973	2.82
15	A	724	650	6.59
16	A	355	319	4.01
17	A	3314	2976	29.13
18	A	1613	1448	10.14
19	A	1167	1048	0.55
20	A	795	714	5.27
21	A	761	684	12.89
22	A	622	558	107.45
23	A	297	267	0.00
24	A	76	68	0.70

Atom	x (Å)	y (Å)	z (Å)
N1	-1.160	-0.049	0.000
C2	0.000	0.547	0.000
C3	0.253	2.035	0.000
H4	0.816	2.327	0.886
H5	0.816	2.327	-0.886
H6	-0.704	2.548	0.000
N7	0.945	-0.408	0.000
N8	0.340	-1.604	0.000
N9	-0.902	-1.376	0.000
H10	1.943	-0.346	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3041	2.5179	3.2151	3.2151	2.6364	2.1354	2.1609	1.3516	3.1170
C2	1.3041		1.5093	2.1495	2.1495	2.1208	1.3435	2.1782	2.1241	2.1385
C3	2.5179	1.5093		1.0898	1.0898	1.0858	2.5389	3.6404	3.6012	2.9201
H4	3.2151	2.1495	1.0898		1.7722	1.7733	2.8778	4.0583	4.1774	3.0337
H5	3.2151	2.1495	1.0898	1.7722		1.7733	2.8778	4.0583	4.1774	3.0337
H6	2.6364	2.1208	1.0858	1.7733	1.7733		3.3844	4.2814	3.9285	3.9220
N7	2.1354	1.3435	2.5389	2.8778	2.8778	3.3844		1.3409	2.0857	0.9996
N8	2.1609	2.1782	3.6404	4.0583	4.0583	4.2814	1.3409		1.2633	2.0374
N9	1.3516	2.1241	3.6012	4.1774	4.1774	3.9285	2.0857	1.2633		3.0256
H10	3.1170	2.1385	2.9201	3.0337	3.0337	3.9220	0.9996	2.0374	3.0256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.857	N1	C2	N7	107.505
N1	N9	N8	111.412	C2	N1	N9	106.213
C2	C3	H4	110.550	C2	C3	H5	110.550
C2	C3	H6	108.520	C2	N7	N8	108.475
C2	N7	H10	131.194	C3	C2	N7	125.638
H4	C3	H5	108.802	H4	C3	H6	109.197
H5	C3	H6	109.197	N7	N8	N9	106.395
N8	N7	H10	120.331

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

using model chemistry: HF/CEP-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	0.084
2	C	-0.465
3	C	-0.257
4	H	0.126
5	H	0.126
6	H	0.169
7	N	-0.101
8	N	-0.045
9	N	-0.062
10	H	0.426

	x	y	z	Total
	4.659	4.015	0.000	6.150
CHELPG
AIM
ESP

	x	y	z
x	6.655	0.254	0.000
y	0.254	7.502	0.000
z	0.000	0.000	3.885

<r²>	103.833
(<r²>)^1/2	10.190

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

using model chemistry: HF/CEP-31G*

States and conformations

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