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	hartrees
Energy at 0K	-296.285627
Energy at 298.15K	-296.290817
Nuclear repulsion energy	213.847472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3090	0.00
2	A_g	1511	1450	0.00
3	A_g	1066	1023	0.00
4	A_g	753	723	0.00
5	A_u	333	319	0.00
6	B_1u	3217	3089	7.47
7	B_1u	1246	1196	59.19
8	B_1u	1097	1053	2.30
9	B_2g	997	957	0.00
10	B_2g	832	798	0.00
11	B_2u	1486	1427	2.16
12	B_2u	1168	1121	13.27
13	B_2u	1006	966	35.46
14	B_3g	1591	1527	0.00
15	B_3g	1328	1275	0.00
16	B_3g	639	613	0.00
17	B_3u	932	895	1.62
18	B_3u	247	238	56.79

Atom	y (Å)	z (Å)
C1	0.000	1.255
C2	0.000	-1.255
N3	1.188	0.657
N4	-1.188	0.657
N5	-1.188	-0.657
N6	1.188	-0.657
H7	0.000	2.338
H8	0.000	-2.338

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5109	1.3304	1.3304	2.2513	2.2513	1.0826	3.5935
C2	2.5109		2.2513	2.2513	1.3304	1.3304	3.5935	1.0826
N3	1.3304	2.2513		2.3762	2.7151	1.3136	2.0587	3.2219
N4	1.3304	2.2513	2.3762		1.3136	2.7151	2.0587	3.2219
N5	2.2513	1.3304	2.7151	1.3136		2.3762	3.2219	2.0587
N6	2.2513	1.3304	1.3136	2.7151	2.3762		3.2219	2.0587
H7	1.0826	3.5935	2.0587	2.0587	3.2219	3.2219		4.6761
H8	3.5935	1.0826	3.2219	3.2219	2.0587	2.0587	4.6761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.743	C1	N4	N5	116.743
C2	N5	N4	116.743	C2	N6	N3	116.743
N3	C1	N4	126.514	N3	C1	H7	116.743
N4	C1	H7	116.743	N5	C2	N6	126.514
N5	C2	H8	116.743	N6	C2	H8	116.743

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

using model chemistry: B1B95/6-311G**

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	0.128
2	C	0.128
3	N	-0.146
4	N	-0.146
5	N	-0.146
6	N	-0.146
7	H	0.164
8	H	0.164

<r²>	103.082
(<r²>)^1/2	10.153

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

using model chemistry: B1B95/6-311G**

States and conformations

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