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	hartrees
Energy at 0K	-296.281234
Energy at 298.15K	-296.286496
HF Energy	-296.281234
Nuclear repulsion energy	213.722114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3095	0.00
2	A_g	1532	1465	0.00
3	A_g	1072	1026	0.00
4	A_g	764	731	0.00
5	A_u	353	338	0.00
6	B_1u	3235	3094	5.92
7	B_1u	1258	1204	62.86
8	B_1u	1109	1061	2.17
9	B_2g	996	953	0.00
10	B_2g	836	800	0.00
11	B_2u	1488	1423	2.32
12	B_2u	1167	1116	15.44
13	B_2u	978	935	43.75
14	B_3g	1606	1536	0.00
15	B_3g	1328	1270	0.00
16	B_3g	653	624	0.00
17	B_3u	932	892	1.82
18	B_3u	276	264	58.63

Atom	y (Å)	z (Å)
C1	0.000	1.261
C2	0.000	-1.261
N3	1.189	0.649
N4	-1.189	0.649
N5	-1.189	-0.649
N6	1.189	-0.649
H7	0.000	2.341
H8	0.000	-2.341

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5213	1.3370	1.3370	2.2497	2.2497	1.0799	3.6012
C2	2.5213		2.2497	2.2497	1.3370	1.3370	3.6012	1.0799
N3	1.3370	2.2497		2.3780	2.7093	1.2983	2.0675	3.2174
N4	1.3370	2.2497	2.3780		1.2983	2.7093	2.0675	3.2174
N5	2.2497	1.3370	2.7093	1.2983		2.3780	3.2174	2.0675
N6	2.2497	1.3370	1.2983	2.7093	2.3780		3.2174	2.0675
H7	1.0799	3.6012	2.0675	2.0675	3.2174	3.2174		4.6811
H8	3.6012	1.0799	3.2174	3.2174	2.0675	2.0675	4.6811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.217	C1	N4	N5	117.217
C2	N5	N4	117.217	C2	N6	N3	117.217
N3	C1	N4	125.566	N3	C1	H7	117.217
N4	C1	H7	117.217	N5	C2	N6	125.566
N5	C2	H8	117.217	N6	C2	H8	117.217

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

using model chemistry: wB97X-D/6-311G**

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	0.124
2	C	0.124
3	N	-0.146
4	N	-0.146
5	N	-0.146
6	N	-0.146
7	H	0.167
8	H	0.167

<r²>	103.248
(<r²>)^1/2	10.161

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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