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	hartrees
Energy at 0K	-264.340807
Energy at 298.15K	-264.346687
Nuclear repulsion energy	208.505037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3096	9.49
2	A₁	3191	3072	15.48
3	A₁	3172	3054	12.28
4	A₁	1618	1558	47.35
5	A₁	1441	1388	56.10
6	A₁	1163	1119	0.97
7	A₁	1079	1039	0.82
8	A₁	1012	974	3.68
9	A₁	694	668	3.19
10	A₂	1001	964	0.00
11	A₂	407	392	0.00
12	B₁	1023	985	0.00
13	B₁	980	944	0.01
14	B₁	820	790	6.72
15	B₁	734	706	42.16
16	B₁	351	337	3.58
17	B₂	3176	3057	19.92
18	B₂	1616	1556	84.83
19	B₂	1498	1442	5.55
20	B₂	1397	1345	0.25
21	B₂	1264	1217	5.10
22	B₂	1230	1184	7.84
23	B₂	1095	1054	3.69
24	B₂	633	609	10.03

Atom	y (Å)	z (Å)
C1	0.000	1.357
C2	0.000	-1.313
C3	1.186	0.624
C4	-1.186	0.624
N5	1.198	-0.716
N6	-1.198	-0.716
H7	0.000	2.442
H8	0.000	-2.400
H9	2.156	1.117
H10	-2.156	1.117

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6700	1.3946	1.3946	2.3947	2.3947	1.0849	3.7573	2.1689	2.1689
C2	2.6700		2.2708	2.2708	1.3386	1.3386	3.7549	1.0873	3.2484	3.2484
C3	1.3946	2.2708		2.3720	1.3398	2.7349	2.1711	3.2480	1.0881	3.3779
C4	1.3946	2.2708	2.3720		2.7349	1.3398	2.1711	3.2480	3.3779	1.0881
N5	2.3947	1.3386	1.3398	2.7349		2.3966	3.3779	2.0668	2.0683	3.8223
N6	2.3947	1.3386	2.7349	1.3398	2.3966		3.3779	2.0668	3.8223	2.0683
H7	1.0849	3.7549	2.1711	2.1711	3.3779	3.3779		4.8422	2.5302	2.5302
H8	3.7573	1.0873	3.2480	3.2480	2.0668	2.0668	4.8422		4.1254	4.1254
H9	2.1689	3.2484	1.0881	3.3779	2.0683	3.8223	2.5302	4.1254		4.3113
H10	2.1689	3.2484	3.3779	1.0881	3.8223	2.0683	2.5302	4.1254	4.3113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.264	C1	C3	H9	121.277
C1	C4	N6	122.264	C1	C4	H10	121.277
C2	N5	C3	115.946	C2	N6	C4	115.946
C3	C1	C4	116.522	C3	C1	H7	121.739
C4	C1	H7	121.739	N5	C2	N6	127.058
N5	C2	H8	116.471	N5	C3	H9	116.459
N6	C2	H8	116.471	N6	C4	H10	116.459

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.141
2	C	0.050
3	C	-0.169
4	C	-0.169
5	N	-0.206
6	N	-0.206
7	H	0.141
8	H	0.137
9	H	0.140
10	H	0.140

	x	y	z
x	4.965	0.000	0.000
y	0.000	9.686	0.004
z	0.000	0.004	10.093

<r²>	115.654
(<r²>)^1/2	10.754

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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