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	hartrees
Energy at 0K	-297.674199
Energy at 298.15K	-297.681567
HF Energy	-297.674199
Nuclear repulsion energy	229.068548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3518	81.83
2	A	3147	3038	1.42
3	A	3046	2940	11.50
4	A	1584	1529	49.38
5	A	1500	1448	1.27
6	A	1428	1378	1.72
7	A	1406	1358	31.79
8	A	1364	1317	4.29
9	A	1271	1227	21.50
10	A	1101	1063	1.61
11	A	1079	1041	19.64
12	A	1033	997	13.77
13	A	1003	968	2.56
14	A	982	948	5.68
15	A	685	661	2.27
16	A	342	330	3.99
17	A	3098	2991	7.89
18	A	1487	1435	11.30
19	A	1070	1033	0.94
20	A	732	706	5.81
21	A	699	674	25.92
22	A	566	547	60.38
23	A	263	254	0.09
24	A	65	63	0.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.139	-0.057	0.000
C2	0.000	0.598	0.000
C3	0.181	2.074	0.000
H4	0.729	2.406	0.885
H5	0.729	2.406	-0.885
H6	-0.798	2.547	0.000
N7	0.991	-0.320	0.000
N8	0.439	-1.553	0.000
N9	-0.826	-1.381	0.000
H10	1.992	-0.209	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3135	2.5069	3.2155	3.2155	2.6267	2.1457	2.1741	1.3603	3.1347
C2	1.3135		1.4876	2.1413	2.1413	2.1066	1.3506	2.1949	2.1438	2.1494
C3	2.5069	1.4876		1.0922	1.0922	1.0873	2.5275	3.6361	3.5987	2.9143
H4	3.2155	2.1413	1.0922		1.7694	1.7701	2.8783	4.0671	4.1883	3.0362
H5	3.2155	2.1413	1.0922	1.7694		1.7701	2.8783	4.0671	4.1883	3.0362
H6	2.6267	2.1066	1.0873	1.7701	1.7701		3.3795	4.2827	3.9283	3.9220
N7	2.1457	1.3506	2.5275	2.8783	2.8783	3.3795		1.3504	2.1034	1.0076
N8	2.1741	2.1949	3.6361	4.0671	4.0671	4.2827	1.3504		1.2764	2.0537
N9	1.3603	2.1438	3.5987	4.1883	4.1883	3.9283	2.1034	1.2764		3.0518
H10	3.1347	2.1494	2.9143	3.0362	3.0362	3.9220	1.0076	2.0537	3.0518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.898	N1	C2	N7	107.290
N1	N9	N8	111.051	C2	N1	N9	106.591
C2	C3	H4	111.279	C2	C3	H5	111.279
C2	C3	H6	108.798	C2	N7	N8	108.703
C2	N7	H10	130.861	C3	C2	N7	125.811
H4	C3	H5	108.189	H4	C3	H6	108.613
H5	C3	H6	108.613	N7	N8	N9	106.365
N8	N7	H10	120.436

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

using model chemistry: B3LYP/TZVP

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	-0.043
2	C	-0.010
3	C	-0.423
4	H	0.145
5	H	0.145
6	H	0.171
7	N	-0.094
8	N	-0.077
9	N	-0.078
10	H	0.263

	x	y	z	Total
	4.255	4.139	0.000	5.936
CHELPG
AIM
ESP

	x	y	z
x	7.514	0.264	0.000
y	0.264	8.831	0.000
z	0.000	0.000	4.773

<r²>	128.917
(<r²>)^1/2	11.354

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

using model chemistry: B3LYP/TZVP

States and conformations

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