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	hartrees
Energy at 0K	-264.233011
Energy at 298.15K	-264.238894
Nuclear repulsion energy	209.885635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3090	7.60
2	A₁	3176	3042	16.77
3	A₁	3165	3032	17.14
4	A₁	1639	1570	48.89
5	A₁	1448	1387	52.55
6	A₁	1172	1122	2.18
7	A₁	1085	1039	0.90
8	A₁	1014	971	5.98
9	A₁	685	656	3.92
10	A₂	1013	970	0.00
11	A₂	403	386	0.00
12	B₁	1035	991	0.00
13	B₁	991	949	0.23
14	B₁	835	800	1.98
15	B₁	743	712	32.52
16	B₁	344	330	2.91
17	B₂	3168	3034	25.36
18	B₂	1637	1568	83.01
19	B₂	1502	1438	9.04
20	B₂	1390	1331	0.17
21	B₂	1285	1230	1.15
22	B₂	1242	1189	7.62
23	B₂	1099	1053	2.43
24	B₂	619	593	12.55

Atom	y (Å)	z (Å)
C1	0.000	1.348
C2	0.000	-1.300
C3	1.177	0.617
C4	-1.177	0.617
N5	1.192	-0.712
N6	-1.192	-0.712
H7	0.000	2.431
H8	0.000	-2.386
H9	2.145	1.113
H10	-2.145	1.113

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6479	1.3858	1.3858	2.3804	2.3804	1.0824	3.7348	2.1577	2.1577
C2	2.6479		2.2496	2.2496	1.3287	1.3287	3.7303	1.0869	3.2281	3.2281
C3	1.3858	2.2496		2.3546	1.3297	2.7167	2.1620	3.2263	1.0871	3.3589
C4	1.3858	2.2496	2.3546		2.7167	1.3297	2.1620	3.2263	3.3589	1.0871
N5	2.3804	1.3287	1.3297	2.7167		2.3836	3.3613	2.0551	2.0590	3.8032
N6	2.3804	1.3287	2.7167	1.3297	2.3836		3.3613	2.0551	3.8032	2.0590
H7	1.0824	3.7303	2.1620	2.1620	3.3613	3.3613		4.8172	2.5173	2.5173
H8	3.7348	1.0869	3.2263	3.2263	2.0551	2.0551	4.8172		4.1044	4.1044
H9	2.1577	3.2281	1.0871	3.3589	2.0590	3.8032	2.5173	4.1044		4.2897
H10	2.1577	3.2281	3.3589	1.0871	3.8032	2.0590	2.5173	4.1044	4.2897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.461	C1	C3	H9	121.042
C1	C4	N6	122.461	C1	C4	H10	121.042
C2	N5	C3	115.611	C2	N6	C4	115.611
C3	C1	C4	116.330	C3	C1	H7	121.835
C4	C1	H7	121.835	N5	C2	N6	127.527
N5	C2	H8	116.236	N5	C3	H9	116.497
N6	C2	H8	116.236	N6	C4	H10	116.497

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.159
2	C	0.102
3	C	0.037
4	C	0.037
5	N	-0.270
6	N	-0.270
7	H	0.127
8	H	0.133
9	H	0.131
10	H	0.131

<r²>	113.495
(<r²>)^1/2	10.653

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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