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	hartrees
Energy at 0K	-264.416096
Energy at 298.15K	-264.422019
HF Energy	-264.416096
Nuclear repulsion energy	209.519534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3091	9.92
2	A₁	3161	3056	15.84
3	A₁	3147	3042	14.92
4	A₁	1611	1557	42.13
5	A₁	1439	1391	60.83
6	A₁	1164	1126	2.16
7	A₁	1084	1048	1.37
8	A₁	1011	977	4.33
9	A₁	697	674	3.33
10	A₂	1008	974	0.00
11	A₂	411	398	0.00
12	B₁	1035	1000	0.00
13	B₁	991	958	0.06
14	B₁	829	802	4.22
15	B₁	742	717	41.30
16	B₁	354	342	3.11
17	B₂	3150	3046	22.91
18	B₂	1610	1556	83.02
19	B₂	1499	1449	7.04
20	B₂	1398	1352	0.32
21	B₂	1255	1213	8.42
22	B₂	1214	1173	4.03
23	B₂	1097	1060	2.83
24	B₂	636	614	12.39

Atom	y (Å)	z (Å)
C1	0.000	1.342
C2	0.000	-1.301
C3	1.186	0.618
C4	-1.186	0.618
N5	1.194	-0.709
N6	-1.194	-0.709
H7	0.000	2.419
H8	0.000	-2.376
H9	2.141	1.115
H10	-2.141	1.115

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6432	1.3892	1.3892	2.3734	2.3734	1.0769	3.7181	2.1530	2.1530
C2	2.6432		2.2565	2.2565	1.3326	1.3326	3.7201	1.0749	3.2286	3.2286
C3	1.3892	2.2565		2.3720	1.3277	2.7252	2.1559	3.2209	1.0766	3.3640
C4	1.3892	2.2565	2.3720		2.7252	1.3277	2.1559	3.2209	3.3640	1.0766
N5	2.3734	1.3326	1.3277	2.7252		2.3878	3.3482	2.0504	2.0558	3.8015
N6	2.3734	1.3326	2.7252	1.3277	2.3878		3.3482	2.0504	3.8015	2.0558
H7	1.0769	3.7201	2.1559	2.1559	3.3482	3.3482		4.7950	2.5066	2.5066
H8	3.7181	1.0749	3.2209	3.2209	2.0504	2.0504	4.7950		4.0957	4.0957
H9	2.1530	3.2286	1.0766	3.3640	2.0558	3.8015	2.5066	4.0957		4.2821
H10	2.1530	3.2286	3.3640	1.0766	3.8015	2.0558	2.5066	4.0957	4.2821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.727	C1	C3	H9	121.128
C1	C4	N6	121.727	C1	C4	H10	121.128
C2	N5	C3	116.031	C2	N6	C4	116.031
C3	C1	C4	117.231	C3	C1	H7	121.385
C4	C1	H7	121.385	N5	C2	N6	127.252
N5	C2	H8	116.374	N5	C3	H9	117.145
N6	C2	H8	116.374	N6	C4	H10	117.145

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.119
2	C	0.040
3	C	-0.040
4	C	-0.040
5	N	-0.176
6	N	-0.176
7	H	0.129
8	H	0.118
9	H	0.131
10	H	0.131

	x	y	z
x	4.481	0.000	0.000
y	0.000	9.177	0.004
z	0.000	0.004	9.827

<r²>	114.413
(<r²>)^1/2	10.696

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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