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	hartrees
Energy at 0K	-321.687748
Energy at 298.15K	-321.694808
HF Energy	-321.687748
Nuclear repulsion energy	278.270065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3480	82.88
2	A'	3380	3058	4.93
3	A'	3369	3047	2.91
4	A'	3357	3036	1.12
5	A'	3324	3007	11.36
6	A'	1904	1723	941.95
7	A'	1818	1645	55.00
8	A'	1725	1560	80.32
9	A'	1609	1456	6.55
10	A'	1572	1422	17.96
11	A'	1508	1364	4.12
12	A'	1351	1222	12.27
13	A'	1316	1191	34.23
14	A'	1256	1136	26.68
15	A'	1190	1076	20.98
16	A'	1077	975	17.88
17	A'	1059	958	5.33
18	A'	875	791	14.07
19	A'	661	598	0.13
20	A'	588	532	12.36
21	A'	498	450	8.35
22	A"	1138	1029	0.47
23	A"	1089	985	0.01
24	A"	953	862	35.52
25	A"	858	776	71.02
26	A"	811	734	13.41
27	A"	729	659	48.37
28	A"	538	486	46.46
29	A"	415	375	1.95
30	A"	188	170	2.57

Atom	x (Å)	y (Å)
N1	-1.127	0.258
C2	0.000	1.052
C3	1.248	0.303
C4	1.248	-1.036
C5	0.024	-1.786
C6	-1.121	-1.101
O7	-0.098	2.247
H8	2.150	0.879
H9	2.182	-1.566
H10	0.024	-2.856
H11	-2.084	-1.571
H12	-1.989	0.750

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3786	2.3751	2.7042	2.3461	1.3583	2.2393	3.3356	3.7780	3.3194	2.0643	0.9932
C2	1.3786		1.4552	2.4322	2.8382	2.4270	1.1989	2.1573	3.4078	3.9075	3.3501	2.0122
C3	2.3751	1.4552		1.3389	2.4210	2.7537	2.3641	1.0706	2.0895	3.3873	3.8226	3.2679
C4	2.7042	2.4322	1.3389		1.4350	2.3700	3.5477	2.1167	1.0739	2.1928	3.3743	3.6972
C5	2.3461	2.8382	2.4210	1.4350		1.3355	4.0348	3.4090	2.1683	1.0693	2.1193	3.2388
C6	1.3583	2.4270	2.7537	2.3700	1.3355		3.5002	3.8239	3.3357	2.0959	1.0714	2.0442
O7	2.2393	1.1989	2.3641	3.5477	4.0348	3.5002		2.6318	4.4423	5.1038	4.3036	2.4119
H8	3.3356	2.1573	1.0706	2.1167	3.4090	3.8239	2.6318		2.4451	4.2972	4.8919	4.1418
H9	3.7780	3.4078	2.0895	1.0739	2.1683	3.3357	4.4423	2.4451		2.5134	4.2655	4.7711
H10	3.3194	3.9075	3.3873	2.1928	1.0693	2.0959	5.1038	4.2972	2.5134		2.4685	4.1300
H11	2.0643	3.3501	3.8226	3.3743	2.1193	1.0714	4.3036	4.8919	4.2655	2.4685		2.3234
H12	0.9932	2.0122	3.2679	3.6972	3.2388	2.0442	2.4119	4.1418	4.7711	4.1300	2.3234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.862	N1	C2	O7	120.479
N1	C6	C5	121.129	N1	C6	H11	115.832
C2	N1	C6	124.935	C2	N1	H12	115.111
C2	C3	C4	120.970	C2	C3	H8	116.501
C3	C2	O7	125.659	C3	C4	C5	121.527
C3	C4	H9	119.588	C4	C3	H8	122.529
C4	C5	C6	117.577	C4	C5	H10	121.545
C5	C4	H9	118.885	C5	C6	H11	123.039
C6	N1	H12	119.954	C6	C5	H10	120.878

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: HF/daug-cc-pVTZ

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	-1.153
2	C	0.413
3	C	0.044
4	C	-0.009
5	C	0.179
6	C	-1.496
7	O	-1.305
8	H	0.826
9	H	0.544
10	H	0.699
11	H	1.148
12	H	0.108

	x	y	z	Total
	-1.139	-4.400	0.000	4.545
CHELPG
AIM
ESP

	x	y	z
x	10.484	0.011	0.000
y	0.011	12.600	0.000
z	0.000	0.000	6.188

<r²>	173.809
(<r²>)^1/2	13.184

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)