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	hartrees
Energy at 0K	-292.191209
Energy at 298.15K
Nuclear repulsion energy	200.326063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3344	3055	0.00
2	A_g	1277	1166	0.00
3	A_g	929	848	0.00
4	A_g	680	621	0.00
5	A_u	192	175	0.00
6	B_1u	3342	3053	18.05
7	B_1u	1100	1005	49.75
8	B_1u	1026	937	2.33
9	B_2g	928	848	0.00
10	B_2g	748	684	0.00
11	B_2u	1417	1294	42.57
12	B_2u	1052	961	3.77
13	B_2u	733	670	6.89
14	B_3g	1436	1312	0.00
15	B_3g	1246	1139	0.00
16	B_3g	595	544	0.00
17	B_3u	852	778	1.86
18	B_3u	41i	38i	27.76

Atom	y (Å)	z (Å)
C1	0.000	1.299
C2	0.000	-1.299
N3	1.285	0.719
N4	-1.285	0.719
N5	-1.285	-0.719
N6	1.285	-0.719
H7	0.000	2.412
H8	0.000	-2.412

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5981	1.4097	1.4097	2.3919	2.3919	1.1130	3.7111
C2	2.5981		2.3919	2.3919	1.4097	1.4097	3.7111	1.1130
N3	1.4097	2.3919		2.5693	2.9439	1.4372	2.1256	3.3840
N4	1.4097	2.3919	2.5693		1.4372	2.9439	2.1256	3.3840
N5	2.3919	1.4097	2.9439	1.4372		2.5693	3.3840	2.1256
N6	2.3919	1.4097	1.4372	2.9439	2.5693		3.3840	2.1256
H7	1.1130	3.7111	2.1256	2.1256	3.3840	3.3840		4.8241
H8	3.7111	1.1130	3.3840	3.3840	2.1256	2.1256	4.8241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	114.315	C1	N4	N5	114.315
C2	N5	N4	114.315	C2	N6	N3	114.315
N3	C1	N4	131.370	N3	C1	H7	114.315
N4	C1	H7	114.315	N5	C2	N6	131.370
N5	C2	H8	114.315	N6	C2	H8	114.315

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

using model chemistry: PBEPBE/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	0.049
2	C	0.049
3	N	-0.088
4	N	-0.088
5	N	-0.088
6	N	-0.088
7	H	0.127
8	H	0.127

<r²>	113.051
(<r²>)^1/2	10.633

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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