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	hartrees
Energy at 0K	-296.350103
Energy at 298.15K	-296.355183
HF Energy	-296.350103
Nuclear repulsion energy	211.960890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3110	0.00
2	A_g	1466	1411	0.00
3	A_g	1039	1000	0.00
4	A_g	746	718	0.00
5	A_u	316	304	0.00
6	B_1u	3230	3109	6.85
7	B_1u	1222	1176	55.04
8	B_1u	1086	1045	0.30
9	B_2g	988	951	0.00
10	B_2g	809	778	0.00
11	B_2u	1475	1420	1.70
12	B_2u	1150	1107	7.41
13	B_2u	1000	963	32.03
14	B_3g	1556	1498	0.00
15	B_3g	1325	1276	0.00
16	B_3g	635	611	0.00
17	B_3u	923	888	1.82
18	B_3u	213	205	59.25

Atom	y (Å)	z (Å)
C1	0.000	1.271
C2	0.000	-1.271
N3	1.200	0.654
N4	-1.200	0.654
N5	-1.200	-0.654
N6	1.200	-0.654
H7	0.000	2.352
H8	0.000	-2.352

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5423	1.3488	1.3488	2.2686	2.2686	1.0810	3.6233
C2	2.5423		2.2686	2.2686	1.3488	1.3488	3.6233	1.0810
N3	1.3488	2.2686		2.3991	2.7328	1.3087	2.0788	3.2369
N4	1.3488	2.2686	2.3991		1.3087	2.7328	2.0788	3.2369
N5	2.2686	1.3488	2.7328	1.3087		2.3991	3.2369	2.0788
N6	2.2686	1.3488	1.3087	2.7328	2.3991		3.2369	2.0788
H7	1.0810	3.6233	2.0788	2.0788	3.2369	3.2369		4.7042
H8	3.6233	1.0810	3.2369	3.2369	2.0788	2.0788	4.7042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.212	C1	N4	N5	117.212
C2	N5	N4	117.212	C2	N6	N3	117.212
N3	C1	N4	125.575	N3	C1	H7	117.212
N4	C1	H7	117.212	N5	C2	N6	125.575
N5	C2	H8	117.212	N6	C2	H8	117.212

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

using model chemistry: TPSSh/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	-0.065
2	C	-0.065
3	N	-0.061
4	N	-0.061
5	N	-0.061
6	N	-0.061
7	H	0.186
8	H	0.186

<r²>	104.915
(<r²>)^1/2	10.243

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

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

States and conformations

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