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	hartrees
Energy at 0K	-293.524672
Energy at 298.15K	-293.529484
Nuclear repulsion energy	206.630321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3096	0.00
2	A_g	1288	1238	0.00
3	A_g	908	872	0.00
4	A_g	739	710	0.00
5	A_u	323	310	0.00
6	B_1u	3219	3093	6.48
7	B_1u	1156	1111	52.87
8	B_1u	1035	994	7.68
9	B_2g	997	958	0.00
10	B_2g	791	760	0.00
11	B_2u	1438	1382	20.01
12	B_2u	1015	976	0.21
13	B_2u	428	411	31.65
14	B_3g	1439	1383	0.00
15	B_3g	1301	1250	0.00
16	B_3g	623	599	0.00
17	B_3u	941	904	3.76
18	B_3u	276	265	61.32

Atom	y (Å)	z (Å)
C1	0.000	1.302
C2	0.000	-1.302
N3	1.221	0.697
N4	-1.221	0.697
N5	-1.221	-0.697
N6	1.221	-0.697
H7	0.000	2.386
H8	0.000	-2.386

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.6045	1.3633	1.3633	2.3425	2.3425	1.0840	3.6885
C2	2.6045		2.3425	2.3425	1.3633	1.3633	3.6885	1.0840
N3	1.3633	2.3425		2.4429	2.8123	1.3933	2.0849	3.3161
N4	1.3633	2.3425	2.4429		1.3933	2.8123	2.0849	3.3161
N5	2.3425	1.3633	2.8123	1.3933		2.4429	3.3161	2.0849
N6	2.3425	1.3633	1.3933	2.8123	2.4429		3.3161	2.0849
H7	1.0840	3.6885	2.0849	2.0849	3.3161	3.3161		4.7725
H8	3.6885	1.0840	3.3161	3.3161	2.0849	2.0849	4.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.373	C1	N4	N5	116.373
C2	N5	N4	116.373	C2	N6	N3	116.373
N3	C1	N4	127.253	N3	C1	H7	116.373
N4	C1	H7	116.373	N5	C2	N6	127.253
N5	C2	H8	116.373	N6	C2	H8	116.373

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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