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	hartrees
Energy at 0K	-297.360452
Energy at 298.15K	-297.367936
Nuclear repulsion energy	228.350314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3382	3202	3.94
2	A	3231	3059	0.10
3	A	3196	3025	8.71
4	A	3107	2941	18.80
5	A	1553	1470	19.66
6	A	1542	1460	18.78
7	A	1537	1455	28.50
8	A	1476	1397	9.03
9	A	1439	1362	1.96
10	A	1297	1228	2.22
11	A	1234	1169	6.83
12	A	1198	1134	22.27
13	A	1185	1121	0.01
14	A	1114	1055	14.68
15	A	1065	1008	0.57
16	A	976	924	31.11
17	A	916	867	8.36
18	A	889	842	17.79
19	A	724	686	1.10
20	A	698	660	4.40
21	A	683	647	13.75
22	A	366	347	2.60
23	A	250	237	0.30
24	A	55	52	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	1.087	-0.000
N2	-0.579	0.033	-0.000
N3	0.169	-1.123	-0.000
N4	1.424	-0.748	0.000
N5	1.521	0.638	0.000
H6	-0.029	2.118	0.000
C7	-2.027	-0.018	0.000
H8	-2.426	0.466	-0.892
H9	-2.311	-1.068	-0.001
H10	-2.426	0.464	0.893

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3526	2.2119	2.1684	1.3302	1.0731	2.5476	2.9054	3.3616	2.9062
N2	1.3526		1.3768	2.1505	2.1854	2.1563	1.4483	2.0958	2.0524	2.0958
N3	2.2119	1.3768		1.3105	2.2199	3.2467	2.4575	3.1703	2.4802	3.1694
N4	2.1684	2.1505	1.3105		1.3889	3.2131	3.5273	4.1343	3.7491	4.1339
N5	1.3302	2.1854	2.2199	1.3889		2.1428	3.6077	4.0498	4.1945	4.0501
H6	1.0731	2.1563	3.2467	3.2131	2.1428		2.9251	3.0448	3.9195	3.0464
C7	2.5476	1.4483	2.4575	3.5273	3.6077	2.9251		1.0907	1.0879	1.0907
H8	2.9054	2.0958	3.1703	4.1343	4.0498	3.0448	1.0907		1.7779	1.7853
H9	3.3616	2.0524	2.4802	3.7491	4.1945	3.9195	1.0879	1.7779		1.7779
H10	2.9062	2.0958	3.1694	4.1339	4.0501	3.0464	1.0907	1.7853	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.268	C1	N2	C7	130.866
C1	N5	N4	105.752	N2	C1	N5	109.094
N2	C1	H6	125.089	N2	N3	N4	106.281
N2	C7	H8	110.479	N2	C7	H9	107.190
N2	C7	H10	110.481	N3	N2	C7	120.866
N3	N4	N5	110.605	N5	C1	H6	125.817
H8	C7	H9	109.392	H8	C7	H10	109.858
H9	C7	H10	109.392

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

using model chemistry: mPW1PW91/6-31G

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
1	C	0.320
2	N	-0.544
3	N	0.019
4	N	-0.094
5	N	-0.313
6	H	0.248
7	C	-0.298
8	H	0.213
9	H	0.235
10	H	0.214

	x	y	z	Total
	-5.878	2.715	-0.000	6.475
CHELPG
AIM
ESP

	x	y	z
x	7.807	-0.174	-0.000
y	-0.174	6.696	0.000
z	-0.000	0.000	3.492

<r²>	127.803
(<r²>)^1/2	11.305

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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