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	hartrees
Energy at 0K	-323.477448
Energy at 298.15K	-323.483874
HF Energy	-323.477448
Nuclear repulsion energy	274.631799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3092	7.86
2	A	3209	3065	3.13
3	A	3142	3000	28.85
4	A	3128	2988	0.91
5	A	3034	2897	0.64
6	A	1846	1763	307.37
7	A	1740	1661	68.52
8	A	1645	1571	133.43
9	A	1448	1383	30.36
10	A	1434	1369	33.05
11	A	1421	1357	8.97
12	A	1343	1283	3.82
13	A	1236	1181	36.12
14	A	1189	1135	6.92
15	A	1158	1106	39.14
16	A	1035	988	1.25
17	A	1021	975	2.92
18	A	1005	959	5.03
19	A	982	938	32.77
20	A	969	925	1.25
21	A	939	897	7.55
22	A	782	747	6.11
23	A	727	695	62.23
24	A	629	601	1.02
25	A	585	558	0.24
26	A	540	516	1.56
27	A	477	456	2.14
28	A	438	418	4.12
29	A	279	267	2.34
30	A	83	80	3.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.365	-1.276	0.174
C2	1.045	-0.040	0.070
C3	0.259	1.250	0.218
C4	-1.196	1.122	-0.074
C5	-1.746	-0.085	-0.173
C6	-0.910	-1.259	0.044
O7	2.200	-0.022	-0.268
H8	0.735	2.010	-0.403
H9	-1.786	2.024	-0.183
H10	-2.800	-0.225	-0.371
H11	-1.408	-2.224	0.118
H12	0.390	1.588	1.254

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4154	2.5290	2.8724	2.4491	1.2819	2.2665	3.3575	3.9559	3.3798	2.0112	3.0617
C2	1.4154		1.5179	2.5284	2.8023	2.3044	1.2032	2.1265	3.5130	3.8752	3.2852	2.1171
C3	2.5290	1.5179		1.4890	2.4399	2.7728	2.3711	1.0914	2.2233	3.4464	3.8541	1.0975
C4	2.8724	2.5284	1.4890		1.3300	2.4007	3.5884	2.1506	1.0836	2.1157	3.3581	2.1205
C5	2.4491	2.8023	2.4399	1.3300		1.4575	3.9476	3.2554	2.1090	1.0816	2.1852	3.0660
C6	1.2819	2.3044	2.7728	2.4007	1.4575		3.3616	3.6868	3.4051	2.1941	1.0886	3.3555
O7	2.2665	1.2032	2.3711	3.5884	3.9476	3.3616		2.5085	4.4814	5.0054	4.2447	2.8608
H8	3.3575	2.1265	1.0914	2.1506	3.2554	3.6868	2.5085		2.5311	4.1827	4.7741	1.7443
H9	3.9559	3.5130	2.2233	1.0836	2.1090	3.4051	4.4814	2.5311		2.4736	4.2752	2.6446
H10	3.3798	3.8752	3.4464	2.1157	1.0816	2.1941	5.0054	4.1827	2.4736		2.4847	4.0132
H11	2.0112	3.2852	3.8541	3.3581	2.1852	1.0886	4.2447	4.7741	4.2752	2.4847		4.3654
H12	3.0617	2.1171	1.0975	2.1205	3.0660	3.3555	2.8608	1.7443	2.6446	4.0132	4.3654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.079	N1	C2	O7	119.675
N1	C6	C5	126.647	N1	C6	H11	115.841
C2	N1	C6	117.288	C2	C3	C4	114.465
C2	C3	H8	108.052	C2	C3	H12	106.996
C3	C2	O7	120.806	C3	C4	C5	119.779
C3	C4	H9	118.740	C4	C3	H8	111.986
C4	C3	H12	109.204	C4	C5	C6	118.838
C4	C5	H10	122.295	C5	C4	H9	121.471
C5	C6	H11	117.508	C6	C5	H10	118.819
H8	C3	H12	105.660

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)

using model chemistry: wB97X-D/TZVP

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	-0.054
2	C	0.122
3	C	-0.271
4	C	-0.146
5	C	-0.099
6	C	-0.096
7	O	-0.263
8	H	0.172
9	H	0.165
10	H	0.155
11	H	0.130
12	H	0.183

	x	y	z	Total
	-4.768	2.304	0.543	5.324
CHELPG
AIM
ESP

	x	y	z
x	11.513	0.456	0.059
y	0.456	10.132	0.049
z	0.059	0.049	5.918

<r²>	174.105
(<r²>)^1/2	13.195

All results from a given calculation for C5H5NO (2(3H)-Pyridinone)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)