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	hartrees
Energy at 0K	-264.310058
Energy at 298.15K	-264.315971
HF Energy	-264.310058
Nuclear repulsion energy	209.943273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3099	5.37
2	A₁	3207	3062	12.04
3	A₁	3196	3052	15.65
4	A₁	1650	1576	51.09
5	A₁	1464	1398	62.68
6	A₁	1183	1130	0.63
7	A₁	1096	1047	0.92
8	A₁	1027	981	4.18
9	A₁	705	673	3.53
10	A₂	997	952	0.00
11	A₂	411	392	0.00
12	B₁	1009	964	0.03
13	B₁	977	933	0.05
14	B₁	821	784	5.32
15	B₁	733	700	44.65
16	B₁	347	331	3.25
17	B₂	3199	3055	17.14
18	B₂	1647	1573	89.08
19	B₂	1512	1444	8.73
20	B₂	1408	1344	0.10
21	B₂	1272	1215	8.72
22	B₂	1216	1162	5.03
23	B₂	1105	1055	4.05
24	B₂	642	613	9.87

Atom	y (Å)	z (Å)
C1	0.000	1.346
C2	0.000	-1.301
C3	1.176	0.619
C4	-1.176	0.619
N5	1.191	-0.711
N6	-1.191	-0.711
H7	0.000	2.427
H8	0.000	-2.385
H9	2.143	1.110
H10	-2.143	1.110

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6469	1.3829	1.3829	2.3774	2.3774	1.0813	3.7308	2.1560	2.1560
C2	2.6469		2.2514	2.2514	1.3289	1.3289	3.7281	1.0839	3.2255	3.2255
C3	1.3829	2.2514		2.3525	1.3305	2.7155	2.1573	3.2257	1.0844	3.3554
C4	1.3829	2.2514	2.3525		2.7155	1.3305	2.1573	3.2257	3.3554	1.0844
N5	2.3774	1.3289	1.3305	2.7155		2.3821	3.3572	2.0539	2.0552	3.7992
N6	2.3774	1.3289	2.7155	1.3305	2.3821		3.3572	2.0539	3.7992	2.0552
H7	1.0813	3.7281	2.1573	2.1573	3.3572	3.3572		4.8121	2.5156	2.5156
H8	3.7308	1.0839	3.2257	3.2257	2.0539	2.0539	4.8121		4.0994	4.0994
H9	2.1560	3.2255	1.0844	3.3554	2.0552	3.7992	2.5156	4.0994		4.2861
H10	2.1560	3.2255	3.3554	1.0844	3.7992	2.0552	2.5156	4.0994	4.2861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.365	C1	C3	H9	121.350
C1	C4	N6	122.365	C1	C4	H10	121.350
C2	N5	C3	115.685	C2	N6	C4	115.685
C3	C1	C4	116.548	C3	C1	H7	121.726
C4	C1	H7	121.726	N5	C2	N6	127.351
N5	C2	H8	116.324	N5	C3	H9	116.285
N6	C2	H8	116.324	N6	C4	H10	116.285

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

using model chemistry: wB97X-D/TZVP

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	-0.073
2	C	-0.058
3	C	-0.118
4	C	-0.118
5	N	-0.091
6	N	-0.091
7	H	0.153
8	H	0.130
9	H	0.132
10	H	0.132

<r²>	114.018
(<r²>)^1/2	10.678

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

using model chemistry: wB97X-D/TZVP

States and conformations

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