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	hartrees
Energy at 0K	-323.377384
Energy at 298.15K
HF Energy	-323.377384
Nuclear repulsion energy	271.298029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3089	33.24
2	A'	3104	3064	3.60
3	A'	3064	3024	18.33
4	A'	2957	2919	2.22
5	A'	1692	1670	218.99
6	A'	1625	1604	13.49
7	A'	1535	1515	10.03
8	A'	1389	1371	0.14
9	A'	1363	1345	29.22
10	A'	1333	1316	0.08
11	A'	1288	1271	5.30
12	A'	1208	1192	4.78
13	A'	1185	1169	6.76
14	A'	1010	997	10.26
15	A'	947	935	8.41
16	A'	912	900	3.81
17	A'	725	715	15.13
18	A'	577	569	4.52
19	A'	494	488	16.30
20	A'	437	431	11.71
21	A"	2977	2938	0.63
22	A"	1153	1138	3.80
23	A"	962	950	2.25
24	A"	947	935	0.02
25	A"	839	828	0.58
26	A"	735	726	25.24
27	A"	530	523	8.24
28	A"	403	398	14.83
29	A"	259	255	1.91
30	A"	26i	25i	7.01

Atom	x (Å)	y (Å)	z (Å)
N1	1.317	-1.022	0.000
C2	1.257	0.267	0.000
C3	0.000	1.064	0.000
C4	-1.292	0.258	0.000
C5	-1.103	-1.223	0.000
C6	0.127	-1.766	0.000
O7	0.018	2.284	0.000
H8	2.188	0.838	0.000
H9	-1.888	0.575	0.868
H10	-1.984	-1.861	0.000
H11	0.274	-2.842	0.000
H12	-1.888	0.575	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2900	2.4665	2.9057	2.4286	1.4036	3.5519	2.0534	3.6851	3.4062	2.0979	3.6851
C2	1.2900		1.4883	2.5487	2.7912	2.3255	2.3674	1.0922	3.2777	3.8772	3.2605	3.2777
C3	2.4665	1.4883		1.5223	2.5389	2.8319	1.2206	2.2000	2.1351	3.5340	3.9149	2.1351
C4	2.9057	2.5487	1.5223		1.4930	2.4711	2.4125	3.5279	1.1002	2.2292	3.4724	1.1002
C5	2.4286	2.7912	2.5389	1.4930		1.3442	3.6820	3.8833	2.1458	1.0876	2.1249	2.1458
C6	1.4036	2.3255	2.8319	2.4711	1.3442		4.0510	3.3205	3.2084	2.1130	1.0862	3.2084
O7	3.5519	2.3674	1.2206	2.4125	3.6820	4.0510		2.6081	2.7034	4.6032	5.1321	2.7034
H8	2.0534	1.0922	2.2000	3.5279	3.8833	3.3205	2.6081		4.1765	4.9690	4.1478	4.1765
H9	3.6851	3.2777	2.1351	1.1002	2.1458	3.2084	2.7034	4.1765		2.5880	4.1356	1.7362
H10	3.4062	3.8772	3.5340	2.2292	1.0876	2.1130	4.6032	4.9690	2.5880		2.4614	2.5880
H11	2.0979	3.2605	3.9149	3.4724	2.1249	1.0862	5.1321	4.1478	4.1356	2.4614		4.1356
H12	3.6851	3.2777	2.1351	1.1002	2.1458	3.2084	2.7034	4.1765	1.7362	2.5880	4.1356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.102	N1	C2	H8	118.871
N1	C6	C5	124.315	N1	C6	H11	114.096
C2	N1	C6	118.967	C2	C3	C4	115.998
C2	C3	O7	121.135	C3	C2	H8	116.027
C3	C4	C5	114.439	C3	C4	H9	107.923
C3	C4	H12	107.923	C4	C3	O7	122.866
C4	C5	C6	121.179	C4	C5	H10	118.678
C5	C4	H9	110.770	C5	C4	H12	110.770
C5	C6	H11	121.589	C6	C5	H10	120.143
H9	C4	H12	104.485

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.930
2	C	0.213
3	C	0.440
4	C	0.416
5	C	-0.059
6	C	0.035
7	O	-0.727
8	H	0.116
9	H	0.140
10	H	0.102
11	H	0.113
12	H	0.140

	x	y	z	Total
	-2.223	-2.068	0.000	3.037
CHELPG
AIM
ESP

	x	y	z
x	11.733	0.667	0.000
y	0.667	13.380	0.000
z	0.000	0.000	6.578

<r²>	180.037
(<r²>)^1/2	13.418

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)