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	hartrees
Energy at 0K	-296.247861
Energy at 298.15K	-296.253079
Nuclear repulsion energy	213.325619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3095	0.00
2	A_g	1532	1457	0.00
3	A_g	1077	1025	0.00
4	A_g	763	726	0.00
5	A_u	342	325	0.00
6	B_1u	3251	3094	7.12
7	B_1u	1260	1199	60.69
8	B_1u	1105	1051	2.46
9	B_2g	1004	956	0.00
10	B_2g	834	793	0.00
11	B_2u	1500	1427	2.18
12	B_2u	1176	1119	11.29
13	B_2u	1038	988	37.55
14	B_3g	1607	1529	0.00
15	B_3g	1338	1273	0.00
16	B_3g	650	618	0.00
17	B_3u	936	891	1.19
18	B_3u	257	245	55.88

Atom	y (Å)	z (Å)
C1	0.000	1.260
C2	0.000	-1.260
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		2.5194	1.3340	1.3340	2.2573	2.2573	1.0842	3.6035
C2	2.5194		2.2573	2.2573	1.3340	1.3340	3.6035	1.0842
N3	1.3340	2.2573		2.3813	2.7209	1.3162	2.0639	3.2294
N4	1.3340	2.2573	2.3813		1.3162	2.7209	2.0639	3.2294
N5	2.2573	1.3340	2.7209	1.3162		2.3813	3.2294	2.0639
N6	2.2573	1.3340	1.3162	2.7209	2.3813		3.2294	2.0639
H7	1.0842	3.6035	2.0639	2.0639	3.2294	3.2294		4.6877
H8	3.6035	1.0842	3.2294	3.2294	2.0639	2.0639	4.6877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.806	C1	N4	N5	116.806
C2	N5	N4	116.806	C2	N6	N3	116.806
N3	C1	N4	126.389	N3	C1	H7	116.806
N4	C1	H7	116.806	N5	C2	N6	126.389
N5	C2	H8	116.806	N6	C2	H8	116.806

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

using model chemistry: mPW1PW91/6-31G**

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	0.235
2	C	0.235
3	N	-0.212
4	N	-0.212
5	N	-0.212
6	N	-0.212
7	H	0.190
8	H	0.190

<r²>	103.327
(<r²>)^1/2	10.165

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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