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	hartrees
Energy at 0K	-262.790632
Energy at 298.15K	-262.796838
HF Energy	-262.790632
Nuclear repulsion energy	211.727819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3367	3051	7.67
2	A₁	3339	3027	22.04
3	A₁	3319	3008	13.03
4	A₁	1778	1611	99.10
5	A₁	1561	1415	89.16
6	A₁	1252	1135	1.19
7	A₁	1158	1049	2.51
8	A₁	1096	993	4.87
9	A₁	749	679	3.15
10	A₂	1133	1027	0.00
11	A₂	461	417	0.00
12	B₁	1161	1053	0.02
13	B₁	1102	999	0.70
14	B₁	911	825	8.32
15	B₁	785	712	53.97
16	B₁	413	374	3.10
17	B₂	3323	3012	27.34
18	B₂	1778	1611	138.24
19	B₂	1629	1476	22.79
20	B₂	1511	1370	1.42
21	B₂	1347	1221	13.33
22	B₂	1198	1085	7.86
23	B₂	1136	1030	7.09
24	B₂	683	619	13.89

Atom	y (Å)	z (Å)
C1	0.000	1.338
C2	0.000	-1.286
C3	1.166	0.610
C4	-1.166	0.610
N5	1.177	-0.705
N6	-1.177	-0.705
H7	0.000	2.408
H8	0.000	-2.358
H9	2.123	1.094
H10	-2.123	1.094

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6239	1.3738	1.3738	2.3577	2.3577	1.0701	3.6954	2.1368	2.1368
C2	2.6239		2.2262	2.2262	1.3128	1.3128	3.6940	1.0715	3.1896	3.1896
C3	1.3738	2.2262		2.3310	1.3156	2.6868	2.1421	3.1888	1.0727	3.3238
C4	1.3738	2.2262	2.3310		2.6868	1.3156	2.1421	3.1888	3.3238	1.0727
N5	2.3577	1.3128	1.3156	2.6868		2.3544	3.3280	2.0290	2.0328	3.7588
N6	2.3577	1.3128	2.6868	1.3156	2.3544		3.3280	2.0290	3.7588	2.0328
H7	1.0701	3.6940	2.1421	2.1421	3.3280	3.3280		4.7654	2.4963	2.4963
H8	3.6954	1.0715	3.1888	3.1888	2.0290	2.0290	4.7654		4.0525	4.0525
H9	2.1368	3.1896	1.0727	3.3238	2.0328	3.7588	2.4963	4.0525		4.2457
H10	2.1368	3.1896	3.3238	1.0727	3.7588	2.0328	2.4963	4.0525	4.2457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.471	C1	C3	H9	121.225
C1	C4	N6	122.471	C1	C4	H10	121.225
C2	N5	C3	115.764	C2	N6	C4	115.764
C3	C1	C4	116.076	C3	C1	H7	121.962
C4	C1	H7	121.962	N5	C2	N6	127.454
N5	C2	H8	116.273	N5	C3	H9	116.304
N6	C2	H8	116.273	N6	C4	H10	116.304

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

using model chemistry: HF/Def2TZVPP

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	-0.114
2	C	0.318
3	C	0.135
4	C	0.135
5	N	-0.422
6	N	-0.422
7	H	0.103
8	H	0.088
9	H	0.090
10	H	0.090

<r²>	112.613
(<r²>)^1/2	10.612

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

using model chemistry: HF/Def2TZVPP

States and conformations

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