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	hartrees
Energy at 0K	-264.291180
Energy at 298.15K	-264.297096
Nuclear repulsion energy	209.102506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3104	7.68
2	A₁	3202	3068	13.61
3	A₁	3187	3054	14.02
4	A₁	1645	1577	51.26
5	A₁	1446	1386	52.33
6	A₁	1171	1122	0.77
7	A₁	1089	1044	1.07
8	A₁	1020	978	4.35
9	A₁	693	664	3.19
10	A₂	1008	966	0.00
11	A₂	407	390	0.00
12	B₁	1034	991	0.00
13	B₁	986	945	0.00
14	B₁	824	790	5.23
15	B₁	740	709	43.17
16	B₁	349	334	3.39
17	B₂	3190	3057	18.05
18	B₂	1645	1577	86.22
19	B₂	1499	1437	6.66
20	B₂	1386	1328	0.22
21	B₂	1293	1239	0.55
22	B₂	1239	1187	11.07
23	B₂	1100	1054	2.85
24	B₂	631	605	11.28

Atom	y (Å)	z (Å)
C1	0.000	1.353
C2	0.000	-1.306
C3	1.183	0.620
C4	-1.183	0.620
N5	1.195	-0.714
N6	-1.195	-0.714
H7	0.000	2.441
H8	0.000	-2.397
H9	2.154	1.117
H10	-2.154	1.117

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6587	1.3910	1.3910	2.3874	2.3874	1.0882	3.7495	2.1673	2.1673
C2	2.6587		2.2602	2.2602	1.3334	1.3334	3.7469	1.0907	3.2427	3.2427
C3	1.3910	2.2602		2.3650	1.3343	2.7262	2.1710	3.2403	1.0918	3.3738
C4	1.3910	2.2602	2.3650		2.7262	1.3343	2.1710	3.2403	3.3738	1.0918
N5	2.3874	1.3334	1.3343	2.7262		2.3898	3.3737	2.0637	2.0678	3.8175
N6	2.3874	1.3334	2.7262	1.3343	2.3898		3.3737	2.0637	3.8175	2.0678
H7	1.0882	3.7469	2.1710	2.1710	3.3737	3.3737		4.8376	2.5284	2.5284
H8	3.7495	1.0907	3.2403	3.2403	2.0637	2.0637	4.8376		4.1221	4.1221
H9	2.1673	3.2427	1.0918	3.3738	2.0678	3.8175	2.5284	4.1221		4.3089
H10	2.1673	3.2427	3.3738	1.0918	3.8175	2.0678	2.5284	4.1221	4.3089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.311	C1	C3	H9	121.121
C1	C4	N6	122.311	C1	C4	H10	121.121
C2	N5	C3	115.819	C2	N6	C4	115.819
C3	C1	C4	116.442	C3	C1	H7	121.779
C4	C1	H7	121.779	N5	C2	N6	127.299
N5	C2	H8	116.351	N5	C3	H9	116.568
N6	C2	H8	116.351	N6	C4	H10	116.568

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.151
2	C	0.457
3	C	0.325
4	C	0.325
5	N	-0.391
6	N	-0.391
7	H	-0.467
8	H	-0.260
9	H	-0.375
10	H	-0.375

<r²>	114.802
(<r²>)^1/2	10.715

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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