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	hartrees
Energy at 0K	-56.966318
Energy at 298.15K	-56.972960
Nuclear repulsion energy	138.157559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3700	3543	93.48
2	A₁	3263	3125	3.27
3	A₁	3235	3098	6.55
4	A₁	1720	1646	322.98
5	A₁	1621	1552	155.36
6	A₁	1419	1358	0.96
7	A₁	1209	1158	16.62
8	A₁	1015	972	16.34
9	A₁	992	949	40.66
10	A₁	821	786	0.44
11	A₁	503	481	6.87
12	A₂	1013	970	0.00
13	A₂	838	803	0.00
14	A₂	426	407	0.00
15	B₁	1009	966	0.49
16	B₁	883	846	89.69
17	B₁	726	695	9.85
18	B₁	645	618	156.83
19	B₁	479	459	25.42
20	B₁	169	162	0.86
21	B₂	3260	3122	21.76
22	B₂	3232	3095	8.11
23	B₂	1644	1574	5.08
24	B₂	1546	1480	121.65
25	B₂	1435	1374	0.01
26	B₂	1284	1229	7.48
27	B₂	1277	1223	0.29
28	B₂	1080	1034	4.67
29	B₂	608	582	1.11
30	B₂	437	419	6.07

Atom	y (Å)	z (Å)
N1	0.000	-1.760
C2	1.205	-1.070
C3	1.244	0.314
C4	0.000	1.119
C5	-1.244	0.314
C6	-1.205	-1.070
O7	0.000	2.392
H8	2.110	-1.680
H9	2.199	0.838
H10	-2.199	0.838
H11	-2.110	-1.680
H12	0.000	-2.773

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3887	2.4179	2.8788	2.4179	1.3887	4.1517	2.1116	3.4030	3.4030	2.1116	1.0130
C2	1.3887		1.3842	2.4987	2.8127	2.4103	3.6656	1.0914	2.1507	3.9020	3.3709	2.0862
C3	2.4179	1.3842		1.4816	2.4874	2.8127	2.4220	2.1738	1.0893	3.4821	3.9017	3.3277
C4	2.8788	2.4987	1.4816		1.4816	2.4987	1.2730	3.5053	2.2167	2.2167	3.5053	3.8918
C5	2.4179	2.8127	2.4874	1.4816		1.3842	2.4220	3.9017	3.4821	1.0893	2.1738	3.3277
C6	1.3887	2.4103	2.8127	2.4987	1.3842		3.6656	3.3709	3.9020	2.1507	1.0914	2.0862
O7	4.1517	3.6656	2.4220	1.2730	2.4220	3.6656		4.5862	2.6928	2.6928	4.5862	5.1648
H8	2.1116	1.0914	2.1738	3.5053	3.9017	3.3709	4.5862		2.5191	4.9905	4.2202	2.3763
H9	3.4030	2.1507	1.0893	2.2167	3.4821	3.9020	2.6928	2.5191		4.3976	4.9905	4.2272
H10	3.4030	3.9020	3.4821	2.2167	1.0893	2.1507	2.6928	4.9905	4.3976		2.5191	4.2272
H11	2.1116	3.3709	3.9017	3.5053	2.1738	1.0914	4.5862	4.2202	4.9905	2.5191		2.3763
H12	1.0130	2.0862	3.3277	3.8918	3.3277	2.0862	5.1648	2.3763	4.2272	4.2272	2.3763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.384	N1	C2	H8	116.225
N1	C6	C5	121.384	N1	C6	H11	116.225
C2	N1	C6	120.424	C2	N1	H12	119.788
C2	C3	C4	121.326	C2	C3	H9	120.337
C3	C2	H8	122.392	C3	C4	C5	114.156
C3	C4	O7	122.922	C4	C3	H9	118.337
C4	C5	C6	121.326	C4	C5	H10	118.337
C5	C4	O7	122.922	C5	C6	H11	122.392
C6	N1	H12	119.788	C6	C5	H10	120.337

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

using model chemistry: B1B95/CEP-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	N	0.006
2	C	-0.441
3	C	0.048
4	C	-0.538
5	C	0.048
6	C	-0.441
7	O	-0.109
8	H	0.238
9	H	0.307
10	H	0.307
11	H	0.238
12	H	0.336

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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