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	hartrees
Energy at 0K	-56.928176
Energy at 298.15K	-56.934462
Nuclear repulsion energy	137.433684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3109	10.83
2	A'	3200	3064	11.28
3	A'	3155	3021	46.83
4	A'	3051	2921	5.33
5	A'	1723	1649	141.83
6	A'	1684	1612	32.85
7	A'	1641	1571	182.66
8	A'	1443	1381	42.83
9	A'	1419	1358	21.27
10	A'	1401	1341	31.53
11	A'	1376	1317	11.24
12	A'	1242	1189	48.75
13	A'	1144	1096	29.46
14	A'	1018	975	6.77
15	A'	934	894	14.52
16	A'	904	865	8.53
17	A'	775	742	7.02
18	A'	580	556	0.12
19	A'	528	506	0.86
20	A'	454	435	5.17
21	A"	3090	2959	9.74
22	A"	1192	1141	0.06
23	A"	1054	1009	0.49
24	A"	1008	965	13.64
25	A"	868	832	29.37
26	A"	811	776	22.13
27	A"	617	590	11.52
28	A"	371	356	1.71
29	A"	309	296	5.19
30	A"	70	67	0.07

Atom	x (Å)	y (Å)	z (Å)
N1	-1.276	0.401	0.000
C2	0.000	1.096	0.000
C3	1.266	0.297	0.000
C4	1.241	-1.071	0.000
C5	-0.067	-1.824	0.000
C6	-1.276	-0.902	0.000
O7	0.014	2.348	0.000
H8	2.193	0.870	0.000
H9	2.171	-1.646	0.000
H10	-0.133	-2.496	0.876
H11	-2.261	-1.390	0.000
H12	-0.133	-2.496	-0.876

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4532	2.5437	2.9158	2.5319	1.3029	2.3356	3.5008	4.0090	3.2354	2.0438	3.2354
C2	1.4532		1.4970	2.4978	2.9212	2.3710	1.2514	2.2050	3.4979	3.7005	3.3605	3.7005
C3	2.5437	1.4970		1.3684	2.5050	2.8100	2.4024	1.0902	2.1436	3.2446	3.9090	3.2446
C4	2.9158	2.4978	1.3684		1.5095	2.5225	3.6323	2.1620	1.0934	2.1651	3.5161	2.1651
C5	2.5319	2.9212	2.5050	1.5095		1.5200	4.1725	3.5166	2.2456	1.1066	2.2357	1.1066
C6	1.3029	2.3710	2.8100	2.5225	1.5200		3.4965	3.8953	3.5263	2.1484	1.0991	2.1484
O7	2.3356	1.2514	2.4024	3.6323	4.1725	3.4965		2.6329	4.5389	4.9249	4.3757	4.9249
H8	3.5008	2.2050	1.0902	2.1620	3.5166	3.8953	2.6329		2.5159	4.1847	4.9944	4.1847
H9	4.0090	3.4979	2.1436	1.0934	2.2456	3.5263	4.5389	2.5159		2.6079	4.4391	2.6079
H10	3.2354	3.7005	3.2446	2.1651	1.1066	2.1484	4.9249	4.1847	2.6079		2.5530	1.7528
H11	2.0438	3.3605	3.9090	3.5161	2.2357	1.0991	4.3757	4.9944	4.4391	2.5530		2.5530
H12	3.2354	3.7005	3.2446	2.1651	1.1066	2.1484	4.9249	4.1847	2.6079	1.7528	2.5530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.125	N1	C2	O7	119.255
N1	C6	C5	127.348	N1	C6	H11	116.356
C2	N1	C6	118.589	C2	C3	C4	121.249
C2	C3	H8	116.026	C3	C2	O7	121.621
C3	C4	C5	120.945	C3	C4	H9	120.684
C4	C3	H8	122.725	C4	C5	C6	112.745
C4	C5	H10	110.770	C4	C5	H12	110.770
C5	C4	H9	118.371	C5	C6	H11	116.297
C6	C5	H10	108.737	C6	C5	H12	108.737
H10	C5	H12	104.746

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

using model chemistry: B1B95/CEP-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	0.357
2	C	-0.459
3	C	0.004
4	C	-0.441
5	C	0.007
6	C	-0.556
7	O	-0.052
8	H	0.306
9	H	0.274
10	H	0.162
11	H	0.236
12	H	0.162

	x	y	z	Total
	1.964	-6.602	0.000	6.888
CHELPG
AIM
ESP

	x	y	z
x	7.831	0.223	0.000
y	0.223	13.179	0.000
z	0.000	0.000	4.470

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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