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	hartrees
Energy at 0K	-294.785260
Energy at 298.15K	-294.789939
Nuclear repulsion energy	213.695559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3087	0.00
2	A_g	1474	1460	0.00
3	A_g	1050	1040	0.00
4	A_g	745	738	0.00
5	A_u	268	266	0.00
6	B_1u	3116	3087	5.49
7	B_1u	1229	1217	58.13
8	B_1u	1075	1065	1.36
9	B_2g	958	949	0.00
10	B_2g	822	814	0.00
11	B_2u	1435	1421	1.82
12	B_2u	1151	1140	8.43
13	B_2u	1053	1043	31.95
14	B_3g	1540	1525	0.00
15	B_3g	1284	1272	0.00
16	B_3g	629	623	0.00
17	B_3u	889	881	1.86
18	B_3u	18	18	65.90

Atom	y (Å)	z (Å)
C1	0.000	1.255
C2	0.000	-1.255
N3	1.188	0.658
N4	-1.188	0.658
N5	-1.188	-0.658
N6	1.188	-0.658
H7	0.000	2.351
H8	0.000	-2.351

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5096	1.3298	1.3298	2.2515	2.2515	1.0957	3.6053
C2	2.5096		2.2515	2.2515	1.3298	1.3298	3.6053	1.0957
N3	1.3298	2.2515		2.3762	2.7160	1.3152	2.0682	3.2343
N4	1.3298	2.2515	2.3762		1.3152	2.7160	2.0682	3.2343
N5	2.2515	1.3298	2.7160	1.3152		2.3762	3.2343	2.0682
N6	2.2515	1.3298	1.3152	2.7160	2.3762		3.2343	2.0682
H7	1.0957	3.6053	2.0682	2.0682	3.2343	3.2343		4.7010
H8	3.6053	1.0957	3.2343	3.2343	2.0682	2.0682	4.7010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.686	C1	N4	N5	116.686
C2	N5	N4	116.686	C2	N6	N3	116.686
N3	C1	N4	126.628	N3	C1	H7	116.686
N4	C1	H7	116.686	N5	C2	N6	126.628
N5	C2	H8	116.686	N6	C2	H8	116.686

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

using model chemistry: SVWN/6-311G*

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	-0.029
2	C	-0.029
3	N	-0.124
4	N	-0.124
5	N	-0.124
6	N	-0.124
7	H	0.276
8	H	0.276

<r²>	103.389
(<r²>)^1/2	10.168

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

using model chemistry: SVWN/6-311G*

States and conformations

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