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	hartrees
Energy at 0K	-264.357543
Energy at 298.15K	-264.363395
HF Energy	-264.357543
Nuclear repulsion energy	208.787500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3090	13.01
2	A₁	3163	3052	21.44
3	A₁	3150	3040	14.20
4	A₁	1606	1550	37.64
5	A₁	1433	1383	55.94
6	A₁	1159	1119	3.15
7	A₁	1076	1038	1.22
8	A₁	1001	966	4.83
9	A₁	682	658	3.72
10	A₂	1007	971	0.00
11	A₂	398	384	0.00
12	B₁	1026	990	0.00
13	B₁	983	948	0.11
14	B₁	828	799	2.68
15	B₁	740	714	32.00
16	B₁	339	328	2.91
17	B₂	3153	3042	30.41
18	B₂	1606	1550	77.77
19	B₂	1493	1441	8.79
20	B₂	1393	1344	0.30
21	B₂	1263	1219	3.79
22	B₂	1231	1188	5.39
23	B₂	1091	1053	2.75
24	B₂	617	595	12.11

Atom	y (Å)	z (Å)
C1	0.000	1.354
C2	0.000	-1.305
C3	1.183	0.621
C4	-1.183	0.621
N5	1.200	-0.716
N6	-1.200	-0.716
H7	0.000	2.439
H8	0.000	-2.392
H9	2.152	1.116
H10	-2.152	1.116

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6594	1.3916	1.3916	2.3936	2.3936	1.0842	3.7468	2.1653	2.1653
C2	2.6594		2.2608	2.2608	1.3369	1.3369	3.7436	1.0874	3.2393	3.2393
C3	1.3916	2.2608		2.3660	1.3381	2.7333	2.1682	3.2378	1.0880	3.3716
C4	1.3916	2.2608	2.3660		2.7333	1.3381	2.1682	3.2378	3.3716	1.0880
N5	2.3936	1.3369	1.3381	2.7333		2.4008	3.3757	2.0615	2.0648	3.8206
N6	2.3936	1.3369	2.7333	1.3381	2.4008		3.3757	2.0615	3.8206	2.0648
H7	1.0842	3.7436	2.1682	2.1682	3.3757	3.3757		4.8310	2.5261	2.5261
H8	3.7468	1.0874	3.2378	3.2378	2.0615	2.0615	4.8310		4.1159	4.1159
H9	2.1653	3.2393	1.0880	3.3716	2.0648	3.8206	2.5261	4.1159		4.3044
H10	2.1653	3.2393	3.3716	1.0880	3.8206	2.0648	2.5261	4.1159	4.3044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.522	C1	C3	H9	121.197
C1	C4	N6	122.522	C1	C4	H10	121.197
C2	N5	C3	115.375	C2	N6	C4	115.375
C3	C1	C4	116.446	C3	C1	H7	121.777
C4	C1	H7	121.777	N5	C2	N6	127.759
N5	C2	H8	116.120	N5	C3	H9	116.281
N6	C2	H8	116.120	N6	C4	H10	116.281

All results from a given calculation for C₄H₄N₂ (1,3-Diazine)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C4H4N2 (1,3-Diazine)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄N₂ (1,3-Diazine)