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	hartrees
Energy at 0K	-323.390345
Energy at 298.15K	-323.396643
HF Energy	-323.390345
Nuclear repulsion energy	272.586227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3093	3.76
2	A'	3210	3057	7.46
3	A'	3143	2993	31.85
4	A'	3046	2901	3.43
5	A'	1833	1745	367.10
6	A'	1760	1676	83.35
7	A'	1713	1631	54.52
8	A'	1445	1376	2.21
9	A'	1429	1361	51.39
10	A'	1424	1357	43.15
11	A'	1387	1321	3.27
12	A'	1252	1192	64.58
13	A'	1162	1106	30.00
14	A'	1011	963	2.62
15	A'	967	921	15.04
16	A'	903	860	7.15
17	A'	792	755	8.63
18	A'	597	568	0.11
19	A'	550	523	1.99
20	A'	477	454	3.74
21	A"	3077	2930	1.63
22	A"	1214	1156	0.01
23	A"	1043	993	2.53
24	A"	1003	955	10.84
25	A"	875	833	26.71
26	A"	800	762	20.98
27	A"	604	575	6.20
28	A"	375	357	2.47
29	A"	299	285	3.25
30	A"	44	42	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.261	0.401	0.000
C2	0.000	1.076	0.000
C3	1.249	0.285	0.000
C4	1.226	-1.049	0.000
C5	-0.069	-1.785	0.000
C6	-1.261	-0.875	0.000
O7	0.019	2.289	0.000
H8	2.174	0.852	0.000
H9	2.149	-1.623	0.000
H10	-0.140	-2.452	0.870
H11	-2.240	-1.360	0.000
H12	-0.140	-2.452	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4298	2.5126	2.8788	2.4893	1.2767	2.2799	3.4638	3.9651	3.1868	2.0154	3.1868
C2	1.4298		1.4785	2.4533	2.8614	2.3234	1.2127	2.1852	3.4500	3.6368	3.3094	3.6368
C3	2.5126	1.4785		1.3344	2.4543	2.7656	2.3510	1.0844	2.1099	3.1911	3.8577	3.1911
C4	2.8788	2.4533	1.3344		1.4900	2.4933	3.5492	2.1242	1.0866	2.1435	3.4801	2.1435
C5	2.4893	2.8614	2.4543	1.4900		1.4987	4.0740	3.4620	2.2239	1.0993	2.2114	1.0993
C6	1.2767	2.3234	2.7656	2.4933	1.4987		3.4129	3.8448	3.4906	2.1213	1.0923	2.1213
O7	2.2799	1.2127	2.3510	3.5492	4.0740	3.4129		2.5897	4.4541	4.8227	4.2912	4.8227
H8	3.4638	2.1852	1.0844	2.1242	3.4620	3.8448	2.5897		2.4758	4.1271	4.9371	4.1271
H9	3.9651	3.4500	2.1099	1.0866	2.2239	3.4906	4.4541	2.4758		2.5853	4.3963	2.5853
H10	3.1868	3.6368	3.1911	2.1435	1.0993	2.1213	4.8227	4.1271	2.5853		2.5216	1.7409
H11	2.0154	3.3094	3.8577	3.4801	2.2114	1.0923	4.2912	4.9371	4.3963	2.5216		2.5216
H12	3.1868	3.6368	3.1911	2.1435	1.0993	2.1213	4.8227	4.1271	2.5853	1.7409	2.5216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.516	N1	C2	O7	119.039
N1	C6	C5	127.329	N1	C6	H11	116.364
C2	N1	C6	118.173	C2	C3	C4	121.339
C2	C3	H8	116.149	C3	C2	O7	121.445
C3	C4	C5	120.575	C3	C4	H9	120.927
C4	C3	H8	122.512	C4	C5	C6	113.068
C4	C5	H10	110.848	C4	C5	H12	110.848
C5	C4	H9	118.498	C5	C6	H11	116.307
C6	C5	H10	108.496	C6	C5	H12	108.496
H10	C5	H12	104.708

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: wB97X-D/6-31+G**

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	-0.191
2	C	0.071
3	C	0.241
4	C	-0.214
5	C	-0.360
6	C	-0.040
7	O	-0.420
8	H	0.181
9	H	0.174
10	H	0.199
11	H	0.161
12	H	0.199

	x	y	z	Total
	1.581	-6.120	0.000	6.321
CHELPG
AIM
ESP

	x	y	z
x	8.939	0.238	0.000
y	0.238	13.860	0.000
z	0.000	0.000	5.863

<r²>	179.017
(<r²>)^1/2	13.380

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)