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	hartrees
Energy at 0K	-44.653573
Energy at 298.15K	-44.659429
Nuclear repulsion energy	104.085621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3122	6.72
2	A₁	3250	3112	33.08
3	A₁	3215	3079	12.65
4	A₁	1590	1522	25.51
5	A₁	1421	1360	62.91
6	A₁	1147	1098	1.01
7	A₁	1066	1020	0.77
8	A₁	980	939	1.00
9	A₁	670	642	6.09
10	A₂	1009	966	0.00
11	A₂	406	389	0.00
12	B₁	1052	1008	0.04
13	B₁	1025	981	0.52
14	B₁	839	803	22.91
15	B₁	754	722	45.46
16	B₁	347	332	5.05
17	B₂	3221	3085	27.19
18	B₂	1601	1533	64.81
19	B₂	1470	1408	11.48
20	B₂	1387	1328	0.14
21	B₂	1256	1203	1.90
22	B₂	1228	1176	4.99
23	B₂	1082	1036	6.14
24	B₂	617	591	8.53

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.338
C3	1.208	0.635
C4	-1.208	0.635
N5	1.217	-0.727
N6	-1.217	-0.727
H7	0.000	2.472
H8	0.000	-2.428
H9	2.184	1.126
H10	-2.184	1.126

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.7203	1.4200	1.4200	2.4354	2.4354	1.0893	3.8107	2.1985	2.1985
C2	2.7203		2.3135	2.3135	1.3613	1.3613	3.8096	1.0903	3.2921	3.2921
C3	1.4200	2.3135		2.4152	1.3627	2.7810	2.1978	3.2930	1.0923	3.4264
C4	1.4200	2.3135	2.4152		2.7810	1.3627	2.1978	3.2930	3.4264	1.0923
N5	2.4354	1.3613	1.3627	2.7810		2.4333	3.4226	2.0912	2.0903	3.8724
N6	2.4354	1.3613	2.7810	1.3627	2.4333		3.4226	2.0912	3.8724	2.0903
H7	1.0893	3.8096	2.1978	2.1978	3.4226	3.4226		4.9000	2.5649	2.5649
H8	3.8107	1.0903	3.2930	3.2930	2.0912	2.0912	4.9000		4.1713	4.1713
H9	2.1985	3.2921	1.0923	3.4264	2.0903	3.8724	2.5649	4.1713		4.3670
H10	2.1985	3.2921	3.4264	1.0923	3.8724	2.0903	2.5649	4.1713	4.3670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.124	C1	C3	H9	121.572
C1	C4	N6	122.124	C1	C4	H10	121.572
C2	N5	C3	116.269	C2	N6	C4	116.269
C3	C1	C4	116.514	C3	C1	H7	121.743
C4	C1	H7	121.743	N5	C2	N6	126.700
N5	C2	H8	116.650	N5	C3	H9	116.304
N6	C2	H8	116.650	N6	C4	H10	116.304

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

using model chemistry: B1B95/CEP-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	0.137
2	C	-0.584
3	C	-0.599
4	C	-0.599
5	N	0.284
6	N	0.284
7	H	0.308
8	H	0.257
9	H	0.255
10	H	0.255

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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