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	hartrees
Energy at 0K	-297.575910
Energy at 298.15K	-297.583293
Nuclear repulsion energy	228.403140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3504	66.31
2	A	3169	3043	1.77
3	A	3062	2940	12.21
4	A	1597	1534	44.63
5	A	1523	1462	0.86
6	A	1445	1388	0.51
7	A	1428	1371	27.77
8	A	1372	1317	3.78
9	A	1282	1231	20.08
10	A	1113	1069	3.49
11	A	1084	1041	12.29
12	A	1059	1017	22.79
13	A	1015	975	0.10
14	A	1000	960	1.65
15	A	687	660	3.25
16	A	337	324	3.91
17	A	3117	2994	9.58
18	A	1514	1454	9.89
19	A	1082	1039	2.32
20	A	735	706	5.43
21	A	704	676	16.01
22	A	562	540	78.64
23	A	268	258	0.06
24	A	83	80	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.145	-0.058	0.000
C2	0.000	0.600	0.000
C3	0.178	2.080	0.000
H4	0.725	2.418	0.887
H5	0.725	2.418	-0.887
H6	-0.808	2.549	0.000
N7	0.992	-0.319	0.000
N8	0.451	-1.561	0.000
N9	-0.828	-1.384	0.000
H10	1.997	-0.206	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3203	2.5136	3.2273	3.2273	2.6290	2.1533	2.1928	1.3640	3.1453
C2	1.3203		1.4908	2.1494	2.1494	2.1106	1.3523	2.2074	2.1498	2.1531
C3	2.5136	1.4908		1.0959	1.0959	1.0915	2.5334	3.6513	3.6071	2.9213
H4	3.2273	2.1494	1.0959		1.7736	1.7758	2.8897	4.0863	4.2023	3.0479
H5	3.2273	2.1494	1.0959	1.7736		1.7758	2.8897	4.0863	4.2023	3.0479
H6	2.6290	2.1106	1.0915	1.7758	1.7758		3.3865	4.2992	3.9340	3.9316
N7	2.1533	1.3523	2.5334	2.8897	2.8897	3.3865		1.3550	2.1091	1.0107
N8	2.1928	2.2074	3.6513	4.0863	4.0863	4.2992	1.3550		1.2911	2.0557
N9	1.3640	2.1498	3.6071	4.2023	4.2023	3.9340	2.1091	1.2911		3.0606
H10	3.1453	2.1531	2.9213	3.0479	3.0479	3.9316	1.0107	2.0557	3.0606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.699	N1	C2	N7	107.352
N1	N9	N8	111.320	C2	N1	N9	106.411
C2	C3	H4	111.483	C2	C3	H5	111.483
C2	C3	H6	108.649	C2	N7	N8	109.246
C2	N7	H10	130.788	C3	C2	N7	125.948
H4	C3	H5	108.040	H4	C3	H6	108.552
H5	C3	H6	108.552	N7	N8	N9	105.671
N8	N7	H10	119.966

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	N	-0.357	-0.416	-0.440
2	C	0.556	0.570	0.624
3	C	-0.524	-0.493	-0.625
4	H	0.182	0.128	0.161
5	H	0.182	0.128	0.161
6	H	0.209	0.158	0.196
7	N	-0.472	-0.000	0.000
8	N	-0.043	-0.251	-0.257
9	N	-0.089	-0.050	-0.046
10	H	0.357	0.224	0.225

	x	y	z	Total
	4.135	3.979	0.000	5.738
CHELPG	3.951	3.748	0.000	5.446
AIM
ESP	4.025	3.823	0.000	5.551

	x	y	z
x	6.687	0.286	0.000
y	0.286	8.010	0.000
z	0.000	0.000	3.720

<r²>	128.998
(<r²>)^1/2	11.358

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

using model chemistry: B3LYP/6-31G*

States and conformations

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