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	hartrees
Energy at 0K	-295.918286
Energy at 298.15K	-295.925996
HF Energy	-295.918286
Nuclear repulsion energy	232.835232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3910	3544	118.02
2	A'	3288	2980	3.88
3	A'	3183	2885	14.34
4	A'	1771	1605	66.51
5	A'	1624	1472	2.21
6	A'	1603	1453	19.30
7	A'	1559	1413	32.04
8	A'	1542	1398	4.59
9	A'	1447	1312	13.03
10	A'	1222	1108	20.24
11	A'	1199	1086	0.63
12	A'	1178	1068	27.33
13	A'	1120	1015	1.13
14	A'	1078	977	3.78
15	A'	729	660	4.56
16	A'	366	332	4.44
17	A"	3237	2934	13.16
18	A"	1603	1453	8.18
19	A"	1172	1062	1.36
20	A"	817	741	4.37
21	A"	774	702	7.03
22	A"	613	556	91.91
23	A"	302	274	0.00
24	A"	85	77	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	-1.117	-0.061	0.000
C2	0.000	0.582	0.000
C3	0.179	2.056	0.000
H4	0.723	2.378	0.879
H5	0.723	2.378	-0.879
H6	-0.793	2.524	0.000
N7	0.967	-0.322	0.000
N8	0.430	-1.531	0.000
N9	-0.806	-1.357	0.000
H10	1.950	-0.212	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.2882	2.4819	3.1789	3.1789	2.6053	2.0994	2.1337	1.3332	3.0698
C2	1.2882		1.4852	2.1265	2.1265	2.0981	1.3230	2.1557	2.0997	2.1050
C3	2.4819	1.4852		1.0825	1.0825	1.0787	2.5046	3.5954	3.5525	2.8774
H4	3.1789	2.1265	1.0825		1.7571	1.7583	2.8494	4.0169	4.1307	2.9975
H5	3.1789	2.1265	1.0825	1.7571		1.7583	2.8494	4.0169	4.1307	2.9975
H6	2.6053	2.0981	1.0787	1.7583	1.7583		3.3457	4.2352	3.8816	3.8740
N7	2.0994	1.3230	2.5046	2.8494	2.8494	3.3457		1.3227	2.0528	0.9890
N8	2.1337	2.1557	3.5954	4.0169	4.0169	4.2352	1.3227		1.2480	2.0116
N9	1.3332	2.0997	3.5525	4.1307	4.1307	3.8816	2.0528	1.2480		2.9837
H10	3.0698	2.1050	2.8774	2.9975	2.9975	3.8740	0.9890	2.0116	2.9837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.845	N1	C2	N7	107.022
N1	N9	N8	111.467	C2	N1	N9	106.435
C2	C3	H4	110.853	C2	C3	H5	110.853
C2	C3	H6	108.799	C2	N7	N8	109.133
C2	N7	H10	130.592	C3	C2	N7	126.132
H4	C3	H5	108.503	H4	C3	H6	108.894
H5	C3	H6	108.894	N7	N8	N9	105.943
N8	N7	H10	120.275

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

using model chemistry: HF/Def2TZVPP

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	-0.274
2	C	0.267
3	C	-0.200
4	H	0.082
5	H	0.082
6	H	0.118
7	N	-0.124
8	N	-0.105
9	N	-0.060
10	H	0.213

	x	y	z	Total
	4.300	4.093	0.000	5.937
CHELPG
AIM
ESP

	x	y	z
x	7.092	0.211	0.000
y	0.211	8.068	0.000
z	0.000	0.000	4.700

<r²>	125.864
(<r²>)^1/2	11.219

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

using model chemistry: HF/Def2TZVPP

States and conformations

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