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	hartrees
Energy at 0K	-294.637936
Energy at 298.15K	-294.643566
Nuclear repulsion energy	216.078418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3402	3098	0.00
2	A_g	1722	1568	0.00
3	A_g	1171	1066	0.00
4	A_g	818	745	0.00
5	A_u	452	412	0.00
6	B_1u	3400	3096	6.15
7	B_1u	1364	1242	76.98
8	B_1u	1189	1083	6.97
9	B_2g	1098	1000	0.00
10	B_2g	898	818	0.00
11	B_2u	1632	1486	1.37
12	B_2u	1264	1151	19.13
13	B_2u	875	797	119.55
14	B_3g	1779	1620	0.00
15	B_3g	1434	1305	0.00
16	B_3g	707	644	0.00
17	B_3u	1031	939	2.91
18	B_3u	403	367	51.07

Atom	y (Å)	z (Å)
C1	0.000	1.254
C2	0.000	-1.254
N3	1.172	0.645
N4	-1.172	0.645
N5	-1.172	-0.645
N6	1.172	-0.645
H7	0.000	2.331
H8	0.000	-2.331

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5074	1.3206	1.3206	2.2315	2.2315	1.0770	3.5844
C2	2.5074		2.2315	2.2315	1.3206	1.3206	3.5844	1.0770
N3	1.3206	2.2315		2.3441	2.6758	1.2905	2.0529	3.1984
N4	1.3206	2.2315	2.3441		1.2905	2.6758	2.0529	3.1984
N5	2.2315	1.3206	2.6758	1.2905		2.3441	3.1984	2.0529
N6	2.2315	1.3206	1.2905	2.6758	2.3441		3.1984	2.0529
H7	1.0770	3.5844	2.0529	2.0529	3.1984	3.1984		4.6614
H8	3.5844	1.0770	3.1984	3.1984	2.0529	2.0529	4.6614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.435	C1	N4	N5	117.435
C2	N5	N4	117.435	C2	N6	N3	117.435
N3	C1	N4	125.129	N3	C1	H7	117.435
N4	C1	H7	117.435	N5	C2	N6	125.129
N5	C2	H8	117.435	N6	C2	H8	117.435

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

using model chemistry: HF/aug-cc-pVDZ

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	0.835
2	C	0.835
3	N	-0.346
4	N	-0.346
5	N	-0.346
6	N	-0.346
7	H	-0.142
8	H	-0.142

<r²>	101.796
(<r²>)^1/2	10.089

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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