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	hartrees
Energy at 0K	-293.513353
Energy at 298.15K	-293.518349
Nuclear repulsion energy	207.203368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3092	0.00
2	A_g	1310	1253	0.00
3	A_g	925	885	0.00
4	A_g	747	715	0.00
5	A_u	352	336	0.00
6	B_1u	3230	3090	6.12
7	B_1u	1180	1129	52.64
8	B_1u	1055	1009	9.72
9	B_2g	1003	959	0.00
10	B_2g	800	765	0.00
11	B_2u	1447	1384	19.72
12	B_2u	1037	992	0.38
13	B_2u	498	477	28.86
14	B_3g	1459	1395	0.00
15	B_3g	1319	1262	0.00
16	B_3g	630	603	0.00
17	B_3u	947	906	3.47
18	B_3u	327	313	57.89

Atom	y (Å)	z (Å)
C1	0.000	1.300
C2	0.000	-1.300
N3	1.218	0.694
N4	-1.218	0.694
N5	-1.218	-0.694
N6	1.218	-0.694
H7	0.000	2.383
H8	0.000	-2.383

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5997	1.3602	1.3602	2.3361	2.3361	1.0835	3.6832
C2	2.5997		2.3361	2.3361	1.3602	1.3602	3.6832	1.0835
N3	1.3602	2.3361		2.4353	2.8029	1.3876	2.0826	3.3093
N4	1.3602	2.3361	2.4353		1.3876	2.8029	2.0826	3.3093
N5	2.3361	1.3602	2.8029	1.3876		2.4353	3.3093	2.0826
N6	2.3361	1.3602	1.3876	2.8029	2.4353		3.3093	2.0826
H7	1.0835	3.6832	2.0826	2.0826	3.3093	3.3093		4.7667
H8	3.6832	1.0835	3.3093	3.3093	2.0826	2.0826	4.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.462	C1	N4	N5	116.462
C2	N5	N4	116.462	C2	N6	N3	116.462
N3	C1	N4	127.077	N3	C1	H7	116.462
N4	C1	H7	116.462	N5	C2	N6	127.077
N5	C2	H8	116.462	N6	C2	H8	116.462

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

using model chemistry: CCD/3-21G*

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

using model chemistry: CCD/3-21G*

States and conformations

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