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	hartrees
Energy at 0K	-297.350915
Energy at 298.15K	-297.358228
Nuclear repulsion energy	227.964592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3526	52.11
2	A	3082	3061	1.15
3	A	2980	2959	11.16
4	A	1532	1522	44.27
5	A	1447	1437	0.87
6	A	1367	1358	6.59
7	A	1362	1352	22.38
8	A	1306	1297	2.40
9	A	1210	1201	15.21
10	A	1071	1064	0.63
11	A	1040	1033	16.83
12	A	1002	995	15.62
13	A	970	963	2.56
14	A	954	948	1.35
15	A	674	669	2.28
16	A	328	326	3.85
17	A	3035	3014	6.44
18	A	1434	1424	8.61
19	A	1029	1021	1.64
20	A	720	715	4.85
21	A	685	680	14.66
22	A	561	557	58.73
23	A	262	260	0.02
24	A	79	79	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	-1.150	-0.058	0.000
C2	0.000	0.602	0.000
C3	0.175	2.078	0.000
H4	0.724	2.419	0.889
H5	0.724	2.419	-0.889
H6	-0.814	2.548	0.000
N7	0.995	-0.316	0.000
N8	0.457	-1.563	0.000
N9	-0.828	-1.388	0.000
H10	2.002	-0.196	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3260	2.5137	3.2312	3.2312	2.6285	2.1599	2.2005	1.3674	3.1551
C2	1.3260		1.4861	2.1485	2.1485	2.1096	1.3540	2.2125	2.1554	2.1559
C3	2.5137	1.4861		1.0993	1.0993	1.0950	2.5308	3.6516	3.6079	2.9179
H4	3.2312	2.1485	1.0993		1.7778	1.7812	2.8891	4.0887	4.2063	3.0442
H5	3.2312	2.1485	1.0993	1.7778		1.7812	2.8891	4.0887	4.2063	3.0442
H6	2.6285	2.1096	1.0950	1.7812	1.7812		3.3880	4.3029	3.9361	3.9329
N7	2.1599	1.3540	2.5308	2.8891	2.8891	3.3880		1.3577	2.1146	1.0147
N8	2.2005	2.2125	3.6516	4.0887	4.0887	4.3029	1.3577		1.2966	2.0631
N9	1.3674	2.1554	3.6079	4.2063	4.2063	3.9361	2.1146	1.2966		3.0711
H10	3.1551	2.1559	2.9179	3.0442	3.0442	3.9329	1.0147	2.0631	3.0711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.642	N1	C2	N7	107.395
N1	N9	N8	111.349	C2	N1	N9	106.296
C2	C3	H4	111.535	C2	C3	H5	111.535
C2	C3	H6	108.690	C2	N7	N8	109.356
C2	N7	H10	130.509	C3	C2	N7	125.963
H4	C3	H5	107.924	H4	C3	H6	108.535
H5	C3	H6	108.535	N7	N8	N9	105.604
N8	N7	H10	120.135

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.135
2	C	0.089
3	C	-0.285
4	H	0.113
5	H	0.113
6	H	0.129
7	N	-0.013
8	N	-0.089
9	N	-0.081
10	H	0.160

	x	y	z	Total
	4.017	3.911	0.000	5.606
CHELPG
AIM
ESP

	x	y	z
x	7.664	0.263	0.000
y	0.263	9.337	0.000
z	0.000	0.000	4.693

<r²>	129.452
(<r²>)^1/2	11.378

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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