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	hartrees
Energy at 0K	-296.232641
Energy at 298.15K	-296.237815
Nuclear repulsion energy	213.409187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3104	0.00
2	A_g	1523	1457	0.00
3	A_g	1071	1024	0.00
4	A_g	751	719	0.00
5	A_u	331	317	0.00
6	B_1u	3244	3103	4.80
7	B_1u	1250	1196	56.89
8	B_1u	1094	1047	1.09
9	B_2g	993	950	0.00
10	B_2g	818	783	0.00
11	B_2u	1490	1426	1.21
12	B_2u	1171	1120	9.43
13	B_2u	1035	991	35.33
14	B_3g	1596	1527	0.00
15	B_3g	1331	1273	0.00
16	B_3g	640	612	0.00
17	B_3u	931	890	1.60
18	B_3u	246	235	57.63

Atom	y (Å)	z (Å)
C1	0.000	1.259
C2	0.000	-1.259
N3	1.191	0.657
N4	-1.191	0.657
N5	-1.191	-0.657
N6	1.191	-0.657
H7	0.000	2.342
H8	0.000	-2.342

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5171	1.3339	1.3339	2.2559	2.2559	1.0837	3.6008
C2	2.5171		2.2559	2.2559	1.3339	1.3339	3.6008	1.0837
N3	1.3339	2.2559		2.3816	2.7205	1.3150	2.0631	3.2274
N4	1.3339	2.2559	2.3816		1.3150	2.7205	2.0631	3.2274
N5	2.2559	1.3339	2.7205	1.3150		2.3816	3.2274	2.0631
N6	2.2559	1.3339	1.3150	2.7205	2.3816		3.2274	2.0631
H7	1.0837	3.6008	2.0631	2.0631	3.2274	3.2274		4.6845
H8	3.6008	1.0837	3.2274	3.2274	2.0631	2.0631	4.6845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.784	C1	N4	N5	116.784
C2	N5	N4	116.784	C2	N6	N3	116.784
N3	C1	N4	126.433	N3	C1	H7	116.784
N4	C1	H7	116.784	N5	C2	N6	126.433
N5	C2	H8	116.784	N6	C2	H8	116.784

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

using model chemistry: B1B95/6-31+G**

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	-0.038
2	C	-0.038
3	N	-0.072
4	N	-0.072
5	N	-0.072
6	N	-0.072
7	H	0.182
8	H	0.182

<r²>	103.758
(<r²>)^1/2	10.186

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

using model chemistry: B1B95/6-31+G**

States and conformations

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