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	hartrees
Energy at 0K	-264.255669
Energy at 298.15K	-264.261564
Nuclear repulsion energy	209.361139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3087	7.91
2	A₁	3223	3056	22.03
3	A₁	3206	3040	12.79
4	A₁	1660	1574	46.87
5	A₁	1466	1390	57.10
6	A₁	1183	1122	1.66
7	A₁	1095	1039	0.90
8	A₁	1025	972	5.50
9	A₁	699	663	4.21
10	A₂	1012	960	0.00
11	A₂	409	388	0.00
12	B₁	1032	979	0.00
13	B₁	988	937	0.11
14	B₁	832	789	3.29
15	B₁	743	704	39.43
16	B₁	353	335	3.14
17	B₂	3209	3043	28.25
18	B₂	1657	1572	82.17
19	B₂	1524	1445	10.07
20	B₂	1413	1340	0.23
21	B₂	1301	1234	1.55
22	B₂	1256	1191	8.61
23	B₂	1113	1056	3.11
24	B₂	632	600	11.22

Atom	y (Å)	z (Å)
C1	0.000	1.353
C2	0.000	-1.303
C3	1.180	0.619
C4	-1.180	0.619
N5	1.195	-0.714
N6	-1.195	-0.714
H7	0.000	2.436
H8	0.000	-2.391
H9	2.150	1.113
H10	-2.150	1.113

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6560	1.3896	1.3896	2.3870	2.3870	1.0838	3.7432	2.1629	2.1629
C2	2.6560		2.2561	2.2561	1.3321	1.3321	3.7398	1.0872	3.2341	3.2341
C3	1.3896	2.2561		2.3607	1.3333	2.7236	2.1668	3.2330	1.0877	3.3663
C4	1.3896	2.2561	2.3607		2.7236	1.3333	2.1668	3.2330	3.3663	1.0877
N5	2.3870	1.3321	1.3333	2.7236		2.3893	3.3693	2.0587	2.0615	3.8107
N6	2.3870	1.3321	2.7236	1.3333	2.3893		3.3693	2.0587	3.8107	2.0615
H7	1.0838	3.7398	2.1668	2.1668	3.3693	3.3693		4.8270	2.5243	2.5243
H8	3.7432	1.0872	3.2330	3.2330	2.0587	2.0587	4.8270		4.1104	4.1104
H9	2.1629	3.2341	1.0877	3.3663	2.0615	3.8107	2.5243	4.1104		4.2992
H10	2.1629	3.2341	3.3663	1.0877	3.8107	2.0615	2.5243	4.1104	4.2992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.466	C1	C3	H9	121.154
C1	C4	N6	122.466	C1	C4	H10	121.154
C2	N5	C3	115.648	C2	N6	C4	115.648
C3	C1	C4	116.295	C3	C1	H7	121.852
C4	C1	H7	121.852	N5	C2	N6	127.476
N5	C2	H8	116.262	N5	C3	H9	116.380
N6	C2	H8	116.262	N6	C4	H10	116.380

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

using model chemistry: mPW1PW91/6-31G*

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	-0.198
2	C	0.161
3	C	0.038
4	C	0.038
5	N	-0.402
6	N	-0.402
7	H	0.190
8	H	0.191
9	H	0.191
10	H	0.191

<r²>	114.093
(<r²>)^1/2	10.681

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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