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	hartrees
Energy at 0K	-297.488687
Energy at 298.15K
HF Energy	-297.488687
Nuclear repulsion energy	229.893205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3174	0.07
2	A'	3103	3059	6.46
3	A'	3011	2969	23.75
4	A'	1490	1469	9.29
5	A'	1467	1447	19.90
6	A'	1414	1395	10.30
7	A'	1398	1379	0.96
8	A'	1271	1253	4.32
9	A'	1197	1180	0.81
10	A'	1153	1137	12.28
11	A'	1092	1077	33.90
12	A'	1031	1017	4.48
13	A'	976	962	8.77
14	A'	922	909	8.49
15	A'	670	661	6.19
16	A'	344	339	1.20
17	A"	3084	3041	7.95
18	A"	1451	1431	8.96
19	A"	1125	1109	0.01
20	A"	820	808	14.49
21	A"	719	709	0.92
22	A"	650	641	6.37
23	A"	215	212	0.03
24	A"	47i	47i	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.087	-0.229	0.000
N2	0.000	0.573	0.000
N3	1.100	-0.219	0.000
N4	0.673	-1.443	0.000
N5	-0.694	-1.488	0.000
H6	-2.105	0.131	0.000
C7	0.111	2.022	0.000
H8	-0.893	2.450	0.000
H9	0.650	2.350	0.891
H10	0.650	2.350	-0.891

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3501	2.1868	2.1377	1.3195	1.0797	2.5498	2.6853	3.2346	3.2346
N2	1.3501		1.3554	2.1247	2.1745	2.1506	1.4540	2.0785	2.0923	2.0923
N3	2.1868	1.3554		1.2961	2.1974	3.2239	2.4501	3.3307	2.7568	2.7568
N4	2.1377	2.1247	1.2961		1.3672	3.1923	3.5104	4.1954	3.8967	3.8967
N5	1.3195	2.1745	2.1974	1.3672		2.1478	3.6017	3.9430	4.1637	4.1637
H6	1.0797	2.1506	3.2239	3.1923	2.1478		2.9132	2.6164	3.6482	3.6482
C7	2.5498	1.4540	2.4501	3.5104	3.6017	2.9132		1.0908	1.0921	1.0921
H8	2.6853	2.0785	3.3307	4.1954	3.9430	2.6164	1.0908		1.7843	1.7843
H9	3.2346	2.0923	2.7568	3.8967	4.1637	3.6482	1.0921	1.7843		1.7825
H10	3.2346	2.0923	2.7568	3.8967	4.1637	3.6482	1.0921	1.7843	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.709	C1	N2	C7	130.937
C1	N5	N4	105.693	N2	C1	N5	108.643
N2	C1	H6	124.517	N2	N3	N4	106.890
N2	C7	H8	108.788	N2	C7	H9	109.715
N2	C7	H10	109.715	N3	N2	C7	121.355
N3	N4	N5	111.065	N5	C1	H6	126.840
H8	C7	H9	109.579	H8	C7	H10	109.579
H9	C7	H10	109.449

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

using model chemistry: B97D3/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	C	-0.031
2	N	0.081
3	N	-0.108
4	N	-0.082
5	N	-0.146
6	H	0.114
7	C	-0.149
8	H	0.095
9	H	0.112
10	H	0.112

	x	y	z	Total
	-2.114	5.336	0.000	5.739
CHELPG
AIM
ESP

	x	y	z
x	7.722	0.096	0.000
y	0.096	9.115	0.000
z	0.000	0.000	4.663

<r²>	126.353
(<r²>)^1/2	11.241

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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