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	hartrees
Energy at 0K	-292.398555
Energy at 298.15K	-292.402550
Nuclear repulsion energy	198.669562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3303	3056	0.00
2	A_g	1229	1137	0.00
3	A_g	892	825	0.00
4	A_g	666	616	0.00
5	A_u	199	184	0.00
6	B_1u	3301	3054	12.91
7	B_1u	1069	989	44.94
8	B_1u	1003	928	4.46
9	B_2g	912	844	0.00
10	B_2g	726	671	0.00
11	B_2u	1401	1296	38.53
12	B_2u	1014	938	4.74
13	B_2u	653	604	7.63
14	B_3g	1407	1302	0.00
15	B_3g	1213	1122	0.00
16	B_3g	586	542	0.00
17	B_3u	837	775	1.97
18	B_3u	82	76	26.24

Atom	y (Å)	z (Å)
C1	0.000	1.311
C2	0.000	-1.311
N3	1.294	0.727
N4	-1.294	0.727
N5	-1.294	-0.727
N6	1.294	-0.727
H7	0.000	2.426
H8	0.000	-2.426

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.6219	1.4201	1.4201	2.4139	2.4139	1.1152	3.7371
C2	2.6219		2.4139	2.4139	1.4201	1.4201	3.7371	1.1152
N3	1.4201	2.4139		2.5886	2.9687	1.4533	2.1363	3.4081
N4	1.4201	2.4139	2.5886		1.4533	2.9687	2.1363	3.4081
N5	2.4139	1.4201	2.9687	1.4533		2.5886	3.4081	2.1363
N6	2.4139	1.4201	1.4533	2.9687	2.5886		3.4081	2.1363
H7	1.1152	3.7371	2.1363	2.1363	3.4081	3.4081		4.8523
H8	3.7371	1.1152	3.4081	3.4081	2.1363	2.1363	4.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	114.296	C1	N4	N5	114.296
C2	N5	N4	114.296	C2	N6	N3	114.296
N3	C1	N4	131.408	N3	C1	H7	114.296
N4	C1	H7	114.296	N5	C2	N6	131.408
N5	C2	H8	114.296	N6	C2	H8	114.296

All results from a given calculation for C₂H₂N₄ (sym-tetrazine)

using model chemistry: BLYP/STO-3G

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	0.059
2	C	0.059
3	N	-0.090
4	N	-0.090
5	N	-0.090
6	N	-0.090
7	H	0.120
8	H	0.120

<r²>	114.607
(<r²>)^1/2	10.705

All results from a given calculation for C2H2N4 (sym-tetrazine)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₄ (sym-tetrazine)