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	hartrees
Energy at 0K	-296.108727
Energy at 298.15K	-296.113583
HF Energy	-296.108727
Nuclear repulsion energy	211.775537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3080	0.00
2	A_g	1406	1389	0.00
3	A_g	1014	1002	0.00
4	A_g	729	720	0.00
5	A_u	290	286	0.00
6	B_1u	3116	3079	10.17
7	B_1u	1190	1176	56.34
8	B_1u	1065	1052	0.26
9	B_2g	968	956	0.00
10	B_2g	812	802	0.00
11	B_2u	1423	1406	2.55
12	B_2u	1117	1104	6.59
13	B_2u	965	954	26.72
14	B_3g	1494	1476	0.00
15	B_3g	1281	1266	0.00
16	B_3g	629	621	0.00
17	B_3u	896	885	1.35
18	B_3u	118	117	55.65

Atom	y (Å)	z (Å)
C1	0.000	1.270
C2	0.000	-1.270
N3	1.202	0.653
N4	-1.202	0.653
N5	-1.202	-0.653
N6	1.202	-0.653
H7	0.000	2.358
H8	0.000	-2.358

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5396	1.3510	1.3510	2.2680	2.2680	1.0885	3.6281
C2	2.5396		2.2680	2.2680	1.3510	1.3510	3.6281	1.0885
N3	1.3510	2.2680		2.4044	2.7366	1.3068	2.0861	3.2428
N4	1.3510	2.2680	2.4044		1.3068	2.7366	2.0861	3.2428
N5	2.2680	1.3510	2.7366	1.3068		2.4044	3.2428	2.0861
N6	2.2680	1.3510	1.3068	2.7366	2.4044		3.2428	2.0861
H7	1.0885	3.6281	2.0861	2.0861	3.2428	3.2428		4.7166
H8	3.6281	1.0885	3.2428	3.2428	2.0861	2.0861	4.7166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.145	C1	N4	N5	117.145
C2	N5	N4	117.145	C2	N6	N3	117.145
N3	C1	N4	125.710	N3	C1	H7	117.145
N4	C1	H7	117.145	N5	C2	N6	125.710
N5	C2	H8	117.145	N6	C2	H8	117.145

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.014
2	C	0.014
3	N	-0.071
4	N	-0.071
5	N	-0.071
6	N	-0.071
7	H	0.127
8	H	0.127

<r²>	104.880
(<r²>)^1/2	10.241

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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