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	hartrees
Energy at 0K	-264.210073
Energy at 298.15K	-264.215976
HF Energy	-264.210073
Nuclear repulsion energy	209.271827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3075	3.71
2	A₁	3219	3048	19.31
3	A₁	3205	3035	11.30
4	A₁	1677	1588	54.87
5	A₁	1471	1393	58.14
6	A₁	1184	1121	1.86
7	A₁	1099	1041	0.61
8	A₁	1030	975	6.12
9	A₁	699	662	4.29
10	A₂	1011	958	0.00
11	A₂	411	390	0.00
12	B₁	1038	983	0.00
13	B₁	994	942	0.23
14	B₁	832	788	2.58
15	B₁	740	701	40.03
16	B₁	359	340	3.16
17	B₂	3208	3038	21.74
18	B₂	1676	1588	86.06
19	B₂	1527	1446	10.60
20	B₂	1406	1332	0.17
21	B₂	1281	1213	4.32
22	B₂	1238	1172	5.67
23	B₂	1113	1054	2.28
24	B₂	634	600	11.37

Atom	y (Å)	z (Å)
C1	0.000	1.344
C2	0.000	-1.303
C3	1.188	0.618
C4	-1.188	0.618
N5	1.194	-0.710
N6	-1.194	-0.710
H7	0.000	2.424
H8	0.000	-2.382
H9	2.146	1.116
H10	-2.146	1.116

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6476	1.3919	1.3919	2.3762	2.3762	1.0798	3.7259	2.1586	2.1586
C2	2.6476		2.2590	2.2590	1.3331	1.3331	3.7273	1.0783	3.2338	3.2338
C3	1.3919	2.2590		2.3753	1.3285	2.7271	2.1613	3.2264	1.0800	3.3709
C4	1.3919	2.2590	2.3753		2.7271	1.3285	2.1613	3.2264	3.3709	1.0800
N5	2.3762	1.3331	1.3285	2.7271		2.3879	3.3540	2.0540	2.0592	3.8067
N6	2.3762	1.3331	2.7271	1.3285	2.3879		3.3540	2.0540	3.8067	2.0592
H7	1.0798	3.7273	2.1613	2.1613	3.3540	3.3540		4.8057	2.5139	2.5139
H8	3.7259	1.0783	3.2264	3.2264	2.0540	2.0540	4.8057		4.1033	4.1033
H9	2.1586	3.2338	1.0800	3.3709	2.0592	3.8067	2.5139	4.1033		4.2929
H10	2.1586	3.2338	3.3709	1.0800	3.8067	2.0592	2.5139	4.1033	4.2929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.709	C1	C3	H9	121.155
C1	C4	N6	121.709	C1	C4	H10	121.155
C2	N5	C3	116.142	C2	N6	C4	116.142
C3	C1	C4	117.126	C3	C1	H7	121.437
C4	C1	H7	121.437	N5	C2	N6	127.171
N5	C2	H8	116.414	N5	C3	H9	117.136
N6	C2	H8	116.414	N6	C4	H10	117.136

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

using model chemistry: M06-2X/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	-0.182
2	C	0.169
3	C	0.038
4	C	0.038
5	N	-0.406
6	N	-0.406
7	H	0.187
8	H	0.187
9	H	0.187
10	H	0.187

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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