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	hartrees
Energy at 0K	-264.225798
Energy at 298.15K	-264.231674
Nuclear repulsion energy	208.989594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3095	7.71
2	A₁	3189	3057	19.73
3	A₁	3176	3044	14.20
4	A₁	1640	1572	44.61
5	A₁	1450	1389	55.43
6	A₁	1172	1123	1.79
7	A₁	1086	1041	1.00
8	A₁	1015	973	5.32
9	A₁	694	665	4.18
10	A₂	1003	961	0.00
11	A₂	404	387	0.00
12	B₁	1024	981	0.00
13	B₁	981	940	0.06
14	B₁	826	791	3.05
15	B₁	738	707	37.50
16	B₁	347	332	3.19
17	B₂	3179	3046	27.50
18	B₂	1637	1569	79.36
19	B₂	1506	1443	9.12
20	B₂	1397	1339	0.17
21	B₂	1290	1236	1.64
22	B₂	1244	1192	8.51
23	B₂	1102	1056	3.16
24	B₂	629	603	11.26

Atom	y (Å)	z (Å)
C1	0.000	1.354
C2	0.000	-1.306
C3	1.182	0.621
C4	-1.182	0.621
N5	1.197	-0.715
N6	-1.197	-0.715
H7	0.000	2.439
H8	0.000	-2.395
H9	2.152	1.117
H10	-2.152	1.117

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6604	1.3915	1.3915	2.3909	2.3909	1.0849	3.7491	2.1651	2.1651
C2	2.6604		2.2605	2.2605	1.3349	1.3349	3.7453	1.0888	3.2404	3.2404
C3	1.3915	2.2605		2.3647	1.3359	2.7288	2.1693	3.2389	1.0892	3.3711
C4	1.3915	2.2605	2.3647		2.7288	1.3359	2.1693	3.2389	3.3711	1.0892
N5	2.3909	1.3349	1.3359	2.7288		2.3942	3.3741	2.0625	2.0658	3.8174
N6	2.3909	1.3349	2.7288	1.3359	2.3942		3.3741	2.0625	3.8174	2.0658
H7	1.0849	3.7453	2.1693	2.1693	3.3741	3.3741		4.8341	2.5260	2.5260
H8	3.7491	1.0888	3.2389	3.2389	2.0625	2.0625	4.8341		4.1183	4.1183
H9	2.1651	3.2404	1.0892	3.3711	2.0658	3.8174	2.5260	4.1183		4.3040
H10	2.1651	3.2404	3.3711	1.0892	3.8174	2.0658	2.5260	4.1183	4.3040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.458	C1	C3	H9	121.086
C1	C4	N6	122.458	C1	C4	H10	121.086
C2	N5	C3	115.631	C2	N6	C4	115.631
C3	C1	C4	116.352	C3	C1	H7	121.824
C4	C1	H7	121.824	N5	C2	N6	127.470
N5	C2	H8	116.265	N5	C3	H9	116.456
N6	C2	H8	116.265	N6	C4	H10	116.456

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

using model chemistry: B3PW91/6-31G**

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	-0.145
2	C	0.216
3	C	0.090
4	C	0.090
5	N	-0.414
6	N	-0.414
7	H	0.140
8	H	0.146
9	H	0.145
10	H	0.145

<r²>	114.426
(<r²>)^1/2	10.697

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

using model chemistry: B3PW91/6-31G**

States and conformations

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