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	hartrees
Energy at 0K	-297.528263
Energy at 298.15K	-297.535752
Nuclear repulsion energy	230.075145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3539	82.08
2	A	3191	3047	0.63
3	A	3074	2935	9.69
4	A	1620	1547	48.90
5	A	1509	1441	0.41
6	A	1437	1372	26.33
7	A	1426	1361	3.26
8	A	1392	1329	2.24
9	A	1308	1249	16.48
10	A	1150	1098	5.59
11	A	1113	1062	4.58
12	A	1096	1046	29.86
13	A	1041	994	0.79
14	A	998	953	0.31
15	A	699	668	3.23
16	A	339	323	4.07
17	A	3144	3002	5.39
18	A	1485	1418	9.07
19	A	1071	1022	2.60
20	A	754	720	5.22
21	A	718	685	12.76
22	A	602	575	66.94
23	A	278	265	0.09
24	A	85	81	0.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.139	-0.061	0.000
C2	0.000	0.594	0.000
C3	0.177	2.065	0.000
H4	0.724	2.402	0.884
H5	0.724	2.402	-0.884
H6	-0.807	2.534	0.000
N7	0.985	-0.318	0.000
N8	0.449	-1.546	0.000
N9	-0.821	-1.373	0.000
H10	1.984	-0.204	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3141	2.5006	3.2122	3.2122	2.6159	2.1398	2.1744	1.3503	3.1261
C2	1.3141		1.4817	2.1386	2.1386	2.1004	1.3429	2.1870	2.1323	2.1384
C3	2.5006	1.4817		1.0930	1.0930	1.0890	2.5171	3.6219	3.5808	2.9011
H4	3.2122	2.1386	1.0930		1.7688	1.7724	2.8723	4.0553	4.1741	3.0268
H5	3.2122	2.1386	1.0930	1.7688		1.7724	2.8723	4.0553	4.1741	3.0268
H6	2.6159	2.1004	1.0890	1.7724	1.7724		3.3680	4.2686	3.9071	3.9091
N7	2.1398	1.3429	2.5171	2.8723	2.8723	3.3680		1.3398	2.0921	1.0051
N8	2.1744	2.1870	3.6219	4.0553	4.0553	4.2686	1.3398		1.2821	2.0387
N9	1.3503	2.1323	3.5808	4.1741	4.1741	3.9071	2.0921	1.2821		3.0391
H10	3.1261	2.1384	2.9011	3.0268	3.0268	3.9091	1.0051	2.0387	3.0391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.759	N1	C2	N7	107.280
N1	N9	N8	111.350	C2	N1	N9	106.303
C2	C3	H4	111.429	C2	C3	H5	111.429
C2	C3	H6	108.613	C2	N7	N8	109.223
C2	N7	H10	130.671	C3	C2	N7	125.962
H4	C3	H5	108.026	H4	C3	H6	108.635
H5	C3	H6	108.635	N7	N8	N9	105.845
N8	N7	H10	120.106

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.281
2	C	0.444
3	C	-0.562
4	H	0.176
5	H	0.176
6	H	0.202
7	N	-0.287
8	N	-0.082
9	N	-0.098
10	H	0.311

	x	y	z	Total
	4.073	3.942	0.000	5.668
CHELPG
AIM
ESP

	x	y	z
x	6.804	0.265	0.000
y	0.265	8.254	0.000
z	0.000	0.000	4.136

<r²>	127.213
(<r²>)^1/2	11.279

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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