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	hartrees
Energy at 0K	-323.474509
Energy at 298.15K	-323.481122
HF Energy	-323.474509
Nuclear repulsion energy	274.503652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3704	3543	105.58
2	A₁	3241	3100	0.01
3	A₁	3212	3072	5.10
4	A₁	1777	1700	554.50
5	A₁	1709	1634	12.59
6	A₁	1444	1382	0.49
7	A₁	1211	1159	17.47
8	A₁	1033	988	5.06
9	A₁	1010	966	53.10
10	A₁	819	783	4.59
11	A₁	525	503	7.90
12	A₂	989	946	0.00
13	A₂	811	776	0.00
14	A₂	428	409	0.00
15	B₁	984	942	0.04
16	B₁	871	833	77.00
17	B₁	734	702	17.11
18	B₁	541	517	42.09
19	B₁	438	419	70.57
20	B₁	160	154	0.61
21	B₂	3240	3099	5.81
22	B₂	3211	3072	5.00
23	B₂	1652	1580	3.15
24	B₂	1569	1500	124.83
25	B₂	1425	1363	0.05
26	B₂	1275	1220	10.94
27	B₂	1256	1201	1.74
28	B₂	1090	1043	3.98
29	B₂	628	601	1.37
30	B₂	461	441	5.62

Atom	y (Å)	z (Å)
N1	0.000	-1.719
C2	1.188	-1.042
C3	1.224	0.306
C4	0.000	1.104
C5	-1.224	0.306
C6	-1.188	-1.042
O7	0.000	2.328
H8	2.079	-1.656
H9	2.174	0.824
H10	-2.174	0.824
H11	-2.079	-1.656
H12	0.000	-2.723

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3674	2.3659	2.8232	2.3659	1.3674	4.0474	2.0804	3.3456	3.3456	2.0804	1.0043
C2	1.3674		1.3481	2.4530	2.7630	2.3760	3.5736	1.0825	2.1104	3.8451	3.3246	2.0587
C3	2.3659	1.3481		1.4615	2.4482	2.7630	2.3643	2.1400	1.0821	3.4374	3.8421	3.2670
C4	2.8232	2.4530	1.4615		1.4615	2.4530	1.2242	3.4559	2.1919	2.1919	3.4559	3.8275
C5	2.3659	2.7630	2.4482	1.4615		1.3481	2.3643	3.8421	3.4374	1.0821	2.1400	3.2670
C6	1.3674	2.3760	2.7630	2.4530	1.3481		3.5736	3.3246	3.8451	2.1104	1.0825	2.0587
O7	4.0474	3.5736	2.3643	1.2242	2.3643	3.5736		4.4944	2.6437	2.6437	4.4944	5.0517
H8	2.0804	1.0825	2.1400	3.4559	3.8421	3.3246	4.4944		2.4818	4.9236	4.1589	2.3373
H9	3.3456	2.1104	1.0821	2.1919	3.4374	3.8451	2.6437	2.4818		4.3479	4.9236	4.1605
H10	3.3456	3.8451	3.4374	2.1919	1.0821	2.1104	2.6437	4.9236	4.3479		2.4818	4.1605
H11	2.0804	3.3246	3.8421	3.4559	2.1400	1.0825	4.4944	4.1589	4.9236	2.4818		2.3373
H12	1.0043	2.0587	3.2670	3.8275	3.2670	2.0587	5.0517	2.3373	4.1605	4.1605	2.3373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.214	N1	C2	H8	115.760
N1	C6	C5	121.214	N1	C6	H11	115.760
C2	N1	C6	120.642	C2	N1	H12	119.679
C2	C3	C4	121.584	C2	C3	H9	120.157
C3	C2	H8	123.026	C3	C4	C5	113.762
C3	C4	O7	123.119	C4	C3	H9	118.259
C4	C5	C6	121.584	C4	C5	H10	118.259
C5	C4	O7	123.119	C5	C6	H11	123.026
C6	N1	H12	119.679	C6	C5	H10	120.157

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)

using model chemistry: wB97X-D/6-311G**

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	N	-0.406
2	C	0.155
3	C	-0.305
4	C	0.293
5	C	-0.305
6	C	0.155
7	O	-0.372
8	H	0.136
9	H	0.131
10	H	0.131
11	H	0.136
12	H	0.251

<r²>	177.672
(<r²>)^1/2	13.329

All results from a given calculation for C5H5NO (4(1H)-Pryidinone)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)