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	hartrees
Energy at 0K	-43.503825
Energy at 298.15K	-43.510051
Nuclear repulsion energy	105.592312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3409	3111	9.27
2	A₁	3395	3098	25.44
3	A₁	3362	3068	3.47
4	A₁	1729	1578	55.59
5	A₁	1534	1400	82.17
6	A₁	1230	1123	2.10
7	A₁	1142	1042	1.70
8	A₁	1058	966	3.45
9	A₁	738	673	6.01
10	A₂	1109	1012	0.00
11	A₂	473	432	0.00
12	B₁	1126	1028	0.01
13	B₁	1084	990	0.15
14	B₁	908	829	16.26
15	B₁	810	739	59.65
16	B₁	421	384	4.77
17	B₂	3372	3077	24.64
18	B₂	1733	1581	98.14
19	B₂	1599	1459	20.77
20	B₂	1496	1365	1.17
21	B₂	1328	1212	10.24
22	B₂	1191	1087	10.71
23	B₂	1162	1060	1.06
24	B₂	681	622	13.08

Atom	y (Å)	z (Å)
C1	0.000	1.354
C2	0.000	-1.340
C3	1.192	0.621
C4	-1.192	0.621
N5	1.192	-0.724
N6	-1.192	-0.724
H7	0.000	2.426
H8	0.000	-2.411
H9	2.152	1.101
H10	-2.152	1.101

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6948	1.3995	1.3995	2.3957	2.3957	1.0714	3.7651	2.1665	2.1665
C2	2.6948		2.2952	2.2952	1.3416	1.3416	3.7662	1.0703	3.2542	3.2542
C3	1.3995	2.2952		2.3839	1.3450	2.7369	2.1629	3.2576	1.0730	3.3778
C4	1.3995	2.2952	2.3839		2.7369	1.3450	2.1629	3.2576	3.3778	1.0730
N5	2.3957	1.3416	1.3450	2.7369		2.3832	3.3677	2.0651	2.0621	3.8089
N6	2.3957	1.3416	2.7369	1.3450	2.3832		3.3677	2.0651	3.8089	2.0621
H7	1.0714	3.7662	2.1629	2.1629	3.3677	3.3677		4.8365	2.5268	2.5268
H8	3.7651	1.0703	3.2576	3.2576	2.0651	2.0651	4.8365		4.1184	4.1184
H9	2.1665	3.2542	1.0730	3.3778	2.0621	3.8089	2.5268	4.1184		4.3032
H10	2.1665	3.2542	3.3778	1.0730	3.8089	2.0621	2.5268	4.1184	4.3032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.587	C1	C3	H9	121.827
C1	C4	N6	121.587	C1	C4	H10	121.827
C2	N5	C3	117.368	C2	N6	C4	117.368
C3	C1	C4	116.796	C3	C1	H7	121.602
C4	C1	H7	121.602	N5	C2	N6	125.294
N5	C2	H8	117.353	N5	C3	H9	116.586
N6	C2	H8	117.353	N6	C4	H10	116.586

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

using model chemistry: HF/CEP-121G

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	-0.093
2	C	-0.198
3	C	-0.223
4	C	-0.223
5	N	-0.023
6	N	-0.023
7	H	0.213
8	H	0.196
9	H	0.187
10	H	0.187

<r²>	94.123
(<r²>)^1/2	9.702

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

using model chemistry: HF/CEP-121G

States and conformations

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