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	hartrees
Energy at 0K	-294.639903
Energy at 298.15K	-294.644932
Nuclear repulsion energy	208.458468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3126	0.00
2	A_g	1312	1266	0.00
3	A_g	943	910	0.00
4	A_g	746	720	0.00
5	A_u	324	313	0.00
6	B_1u	3238	3124	6.21
7	B_1u	1169	1128	56.38
8	B_1u	1040	1003	5.35
9	B_2g	1022	986	0.00
10	B_2g	816	787	0.00
11	B_2u	1432	1382	20.33
12	B_2u	1065	1028	0.71
13	B_2u	726	701	16.50
14	B_3g	1439	1388	0.00
15	B_3g	1319	1273	0.00
16	B_3g	631	609	0.00
17	B_3u	960	926	4.09
18	B_3u	251	242	62.11

Atom	y (Å)	z (Å)
C1	0.000	1.289
C2	0.000	-1.289
N3	1.212	0.689
N4	-1.212	0.689
N5	-1.212	-0.689
N6	1.212	-0.689
H7	0.000	2.370
H8	0.000	-2.370

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5786	1.3521	1.3521	2.3201	2.3201	1.0807	3.6592
C2	2.5786		2.3201	2.3201	1.3521	1.3521	3.6592	1.0807
N3	1.3521	2.3201		2.4233	2.7879	1.3785	2.0719	3.2904
N4	1.3521	2.3201	2.4233		1.3785	2.7879	2.0719	3.2904
N5	2.3201	1.3521	2.7879	1.3785		2.4233	3.2904	2.0719
N6	2.3201	1.3521	1.3785	2.7879	2.4233		3.2904	2.0719
H7	1.0807	3.6592	2.0719	2.0719	3.2904	3.2904		4.7399
H8	3.6592	1.0807	3.2904	3.2904	2.0719	2.0719	4.7399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.346	C1	N4	N5	116.346
C2	N5	N4	116.346	C2	N6	N3	116.346
N3	C1	N4	127.308	N3	C1	H7	116.346
N4	C1	H7	116.346	N5	C2	N6	127.308
N5	C2	H8	116.346	N6	C2	H8	116.346

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.215
2	C	0.215
3	N	-0.246
4	N	-0.246
5	N	-0.246
6	N	-0.246
7	H	0.277
8	H	0.277

<r²>	107.653
(<r²>)^1/2	10.376

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

using model chemistry: B3LYP/3-21G

States and conformations

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