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	hartrees
Energy at 0K	-323.261845
Energy at 298.15K	-323.255032
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3086	7.34
2	A'	3186	3059	13.98
3	A'	3137	3013	37.30
4	A'	3040	2919	4.13
5	A'	1778	1707	191.44
6	A'	1720	1652	17.84
7	A'	1643	1578	13.11
8	A'	1442	1385	19.30
9	A'	1435	1378	5.91
10	A'	1406	1350	5.09
11	A'	1344	1290	10.27
12	A'	1262	1212	17.95
13	A'	1161	1115	12.45
14	A'	1023	983	24.95
15	A'	981	942	6.86
16	A'	937	900	8.70
17	A'	759	729	10.86
18	A'	559	537	6.28
19	A'	517	497	9.55
20	A'	444	426	15.61
21	A"	3064	2942	1.94
22	A"	1250	1200	3.64
23	A"	1030	989	0.08
24	A"	1005	965	1.51
25	A"	932	895	1.62
26	A"	789	758	31.29
27	A"	543	521	0.10
28	A"	468	449	3.30
29	A"	263	253	2.51
30	A"	69	66	12.09

Atom	x (Å)	y (Å)	z (Å)
N1	-1.207	-1.200	-0.000
C2	0.247	-1.256	0.000
C3	1.063	0.038	-0.000
C4	0.291	1.292	0.000
C5	-1.056	1.242	0.000
C6	-1.762	-0.046	-0.000
O7	2.285	0.016	0.000
H8	0.558	-1.855	-0.868
H9	0.852	2.223	0.000
H10	-1.655	2.150	0.000
H11	-2.854	-0.019	-0.000
H12	0.558	-1.855	0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4547	2.5853	2.9077	2.4467	1.2804	3.6978	2.0730	3.9943	3.3800	2.0262	2.0730
C2	1.4547		1.5297	2.5489	2.8178	2.3450	2.4030	1.0996	3.5316	3.9016	3.3381	1.0996
C3	2.5853	1.5297		1.4733	2.4379	2.8261	1.2223	2.1425	2.1960	3.4432	3.9174	2.1425
C4	2.9077	2.5489	1.4733		1.3484	2.4506	2.3675	3.2757	1.0866	2.1274	3.4076	3.2757
C5	2.4467	2.8178	2.4379	1.3484		1.4687	3.5594	3.5989	2.1453	1.0880	2.1962	3.5989
C6	1.2804	2.3450	2.8261	2.4506	1.4687		4.0476	3.0671	3.4611	2.1988	1.0923	3.0671
O7	3.6978	2.4030	1.2223	2.3675	3.5594	4.0476		2.6905	2.6319	4.4816	5.1392	2.6905
H8	2.0730	1.0996	2.1425	3.2757	3.5989	3.0671	2.6905		4.1800	4.6578	3.9702	1.7365
H9	3.9943	3.5316	2.1960	1.0866	2.1453	3.4611	2.6319	4.1800		2.5082	4.3313	4.1799
H10	3.3800	3.9016	3.4432	2.1274	1.0880	2.1988	4.4816	4.6578	2.5082		2.4787	4.6578
H11	2.0262	3.3381	3.9174	3.4076	2.1962	1.0923	5.1392	3.9702	4.3313	2.4787		3.9702
H12	2.0730	1.0996	2.1425	3.2757	3.5989	3.0671	2.6905	1.7365	4.1799	4.6578	3.9702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.030	N1	C2	H8	107.691
N1	C2	H12	107.691	N1	C6	C5	125.605
N1	C6	H11	117.073	C2	N1	C6	117.912
C2	C3	C4	116.145	C2	C3	O7	121.262
C3	C2	H8	108.026	C3	C2	H12	108.026
C3	C4	C5	119.472	C3	C4	H9	117.353
C4	C3	O7	122.593	C4	C5	C6	120.836
C4	C5	H10	121.299	C5	C4	H9	123.175
C5	C6	H11	117.322	C6	C5	H10	117.865
H8	C2	H12	104.296

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

using model chemistry: G3B3

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	-0.358
2	C	-0.255
3	C	0.421
4	C	-0.140
5	C	-0.132
6	C	0.056
7	O	-0.472
8	H	0.204
9	H	0.163
10	H	0.156
11	H	0.152
12	H	0.204

	x	y	z	Total
	-2.304	1.631	0.000	2.823
CHELPG
AIM
ESP

<r²>	179.640
(<r²>)^1/2	13.403

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

using model chemistry: G3B3

States and conformations

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