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	hartrees
Energy at 0K	-295.990772
Energy at 298.15K	-295.995974
HF Energy	-295.990772
Nuclear repulsion energy	213.301715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3096	0.00
2	A_g	1535	1459	0.00
3	A_g	1079	1025	0.00
4	A_g	764	726	0.00
5	A_u	340	323	0.00
6	B_1u	3257	3095	8.20
7	B_1u	1261	1198	60.76
8	B_1u	1104	1050	2.42
9	B_2g	1002	953	0.00
10	B_2g	834	793	0.00
11	B_2u	1503	1429	2.21
12	B_2u	1179	1120	10.53
13	B_2u	1045	993	37.83
14	B_3g	1610	1530	0.00
15	B_3g	1341	1274	0.00
16	B_3g	649	617	0.00
17	B_3u	933	886	1.13
18	B_3u	255	242	55.51

Atom	y (Å)	z (Å)
C1	0.000	1.259
C2	0.000	-1.259
N3	1.191	0.658
N4	-1.191	0.658
N5	-1.191	-0.658
N6	1.191	-0.658
H7	0.000	2.344
H8	0.000	-2.344

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5171	1.3342	1.3342	2.2567	2.2567	1.0858	3.6029
C2	2.5171		2.2567	2.2567	1.3342	1.3342	3.6029	1.0858
N3	1.3342	2.2567		2.3829	2.7222	1.3160	2.0648	3.2301
N4	1.3342	2.2567	2.3829		1.3160	2.7222	2.0648	3.2301
N5	2.2567	1.3342	2.7222	1.3160		2.3829	3.2301	2.0648
N6	2.2567	1.3342	1.3160	2.7222	2.3829		3.2301	2.0648
H7	1.0858	3.6029	2.0648	2.0648	3.2301	3.2301		4.6887
H8	3.6029	1.0858	3.2301	3.2301	2.0648	2.0648	4.6887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.749	C1	N4	N5	116.749
C2	N5	N4	116.749	C2	N6	N3	116.749
N3	C1	N4	126.502	N3	C1	H7	116.749
N4	C1	H7	116.749	N5	C2	N6	126.502
N5	C2	H8	116.749	N6	C2	H8	116.749

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

using model chemistry: PBE1PBE/6-31G*

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	0.169
2	C	0.169
3	N	-0.199
4	N	-0.199
5	N	-0.199
6	N	-0.199
7	H	0.230
8	H	0.230

<r²>	103.391
(<r²>)^1/2	10.168

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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