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	hartrees
Energy at 0K	-323.271029
Energy at 298.15K	-323.277049
HF Energy	-323.271029
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3090	12.76
2	A	3119	3058	22.84
3	A	3071	3011	44.61
4	A	3008	2949	2.76
5	A	2980	2922	5.20
6	A	1712	1678	174.95
7	A	1663	1630	15.55
8	A	1584	1553	11.88
9	A	1410	1383	16.33
10	A	1400	1373	5.08
11	A	1373	1346	7.15
12	A	1307	1281	9.28
13	A	1230	1206	16.69
14	A	1222	1198	3.40
15	A	1136	1114	13.49
16	A	998	979	23.13
17	A	994	974	0.08
18	A	973	954	1.20
19	A	962	943	3.62
20	A	913	896	10.11
21	A	899	882	1.80
22	A	763	748	30.82
23	A	743	728	10.17
24	A	547	536	6.99
25	A	521	511	0.28
26	A	506	496	9.12
27	A	444	435	2.51
28	A	433	424	13.49
29	A	248	243	2.65
30	A	27	27	12.06

Atom	x (Å)	y (Å)	z (Å)
N1	1.216	-1.205	0.000
C2	-0.242	-1.256	-0.000
C3	-1.069	0.038	-0.000
C4	-0.297	1.294	-0.000
C5	1.060	1.246	0.000
C6	1.767	-0.040	0.000
O7	-2.299	0.011	0.000
H8	-0.551	-1.860	0.871
H9	-0.858	2.230	0.000
H10	1.658	2.160	0.000
H11	2.864	-0.011	0.000
H12	-0.551	-1.860	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4586	2.6009	2.9214	2.4561	1.2893	3.7193	2.0763	4.0123	3.3945	2.0352	2.0763
C2	1.4586		1.5355	2.5503	2.8202	2.3485	2.4161	1.1039	3.5398	3.9090	3.3459	1.1039
C3	2.6009	1.5355		1.4739	2.4474	2.8370	1.2303	2.1507	2.2022	3.4553	3.9329	2.1507
C4	2.9214	2.5503	1.4739		1.3578	2.4577	2.3770	3.2812	1.0909	2.1386	3.4198	3.2812
C5	2.4561	2.8202	2.4474	1.3578		1.4675	3.5781	3.6055	2.1548	1.0927	2.1988	3.6055
C6	1.2893	2.3485	2.8370	2.4577	1.4675		4.0663	3.0738	3.4698	2.2028	1.0970	3.0738
O7	3.7193	2.4161	1.2303	2.3770	3.5781	4.0663		2.7038	2.6456	4.5025	5.1627	2.7039
H8	2.0763	1.1039	2.1507	3.2812	3.6055	3.0738	2.7038		4.1923	4.6691	3.9803	1.7413
H9	4.0123	3.5398	2.2022	1.0909	2.1548	3.4698	2.6456	4.1923		2.5161	4.3438	4.1923
H10	3.3945	3.9090	3.4553	2.1386	1.0927	2.2028	4.5025	4.6691	2.5161		2.4837	4.6691
H11	2.0352	3.3459	3.9329	3.4198	2.1988	1.0970	5.1627	3.9803	4.3438	2.4837		3.9803
H12	2.0763	1.1039	2.1507	3.2812	3.6055	3.0738	2.7039	1.7413	4.1923	4.6691	3.9803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.516	N1	C2	H8	107.424
N1	C2	H12	107.424	N1	C6	C5	125.814
N1	C6	H11	116.786	C2	N1	C6	117.377
C2	C3	C4	115.988	C2	C3	O7	121.352
C3	C2	H8	108.018	C3	C2	H12	108.020
C3	C4	C5	119.487	C3	C4	H9	117.448
C4	C3	O7	122.660	C4	C5	C6	120.818
C4	C5	H10	121.231	C5	C4	H9	123.065
C5	C6	H11	117.400	C6	C5	H10	117.951
H8	C2	H12	104.302

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

using model chemistry: B97D3/6-31G*

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	-0.349
2	C	-0.270
3	C	0.411
4	C	-0.143
5	C	-0.136
6	C	0.049
7	O	-0.460
8	H	0.209
9	H	0.167
10	H	0.159
11	H	0.155
12	H	0.209

	x	y	z	Total
	2.254	1.597	-0.000	2.762
CHELPG
AIM
ESP

	x	y	z
x	11.690	0.450	0.000
y	0.450	9.644	0.000
z	0.000	0.000	4.240

<r²>	180.721
(<r²>)^1/2	13.443

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

using model chemistry: B97D3/6-31G*

States and conformations

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