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	hartrees
Energy at 0K	-294.621618
Energy at 298.15K	-294.627243
Nuclear repulsion energy	216.771063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3392	3071	0.00
2	A_g	1722	1559	0.00
3	A_g	1174	1063	0.00
4	A_g	822	745	0.00
5	A_u	457	414	0.00
6	B_1u	3389	3069	9.62
7	B_1u	1371	1241	81.90
8	B_1u	1191	1079	8.18
9	B_2g	1113	1008	0.00
10	B_2g	909	823	0.00
11	B_2u	1640	1485	1.52
12	B_2u	1267	1148	20.57
13	B_2u	850	770	105.76
14	B_3g	1779	1611	0.00
15	B_3g	1443	1307	0.00
16	B_3g	709	642	0.00
17	B_3u	1042	944	0.76
18	B_3u	407	368	51.69

Atom	y (Å)	z (Å)
C1	0.000	1.250
C2	0.000	-1.250
N3	1.168	0.644
N4	-1.168	0.644
N5	-1.168	-0.644
N6	1.168	-0.644
H7	0.000	2.322
H8	0.000	-2.322

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.4993	1.3158	1.3158	2.2248	2.2248	1.0722	3.5716
C2	2.4993		2.2248	2.2248	1.3158	1.3158	3.5716	1.0722
N3	1.3158	2.2248		2.3360	2.6674	1.2877	2.0445	3.1875
N4	1.3158	2.2248	2.3360		1.2877	2.6674	2.0445	3.1875
N5	2.2248	1.3158	2.6674	1.2877		2.3360	3.1875	2.0445
N6	2.2248	1.3158	1.2877	2.6674	2.3360		3.1875	2.0445
H7	1.0722	3.5716	2.0445	2.0445	3.1875	3.1875		4.6438
H8	3.5716	1.0722	3.1875	3.1875	2.0445	2.0445	4.6438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.414	C1	N4	N5	117.414
C2	N5	N4	117.414	C2	N6	N3	117.414
N3	C1	N4	125.171	N3	C1	H7	117.414
N4	C1	H7	117.414	N5	C2	N6	125.171
N5	C2	H8	117.414	N6	C2	H8	117.414

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

using model chemistry: HF/6-31G(2df,p)

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	0.096
2	C	0.096
3	N	-0.150
4	N	-0.150
5	N	-0.150
6	N	-0.150
7	H	0.204
8	H	0.204

<r²>	100.829
(<r²>)^1/2	10.041

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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