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	hartrees
Energy at 0K	-323.265468
Energy at 298.15K	-323.271470
HF Energy	-323.265468
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3085	44.40
2	A'	3121	3060	5.71
3	A'	3089	3029	26.02
4	A'	2969	2911	3.14
5	A'	1717	1683	166.09
6	A'	1642	1610	18.71
7	A'	1552	1522	9.19
8	A'	1404	1377	1.29
9	A'	1396	1369	22.28
10	A'	1346	1320	0.03
11	A'	1304	1279	5.69
12	A'	1219	1196	5.05
13	A'	1195	1172	8.11
14	A'	1017	997	8.31
15	A'	950	932	6.87
16	A'	916	898	5.80
17	A'	728	714	12.94
18	A'	578	567	4.31
19	A'	492	482	14.99
20	A'	433	424	11.28
21	A"	2995	2936	2.26
22	A"	1167	1144	3.22
23	A"	952	933	2.58
24	A"	945	927	0.44
25	A"	848	832	0.03
26	A"	733	719	23.66
27	A"	535	525	7.91
28	A"	399	392	14.28
29	A"	262	256	1.12
30	A"	44	43	6.31

Atom	x (Å)	y (Å)	z (Å)
N1	1.326	-1.029	0.000
C2	1.259	0.267	0.000
C3	0.000	1.067	0.000
C4	-1.299	0.259	0.000
C5	-1.108	-1.227	0.000
C6	0.129	-1.770	0.000
O7	0.019	2.295	0.000
H8	2.193	0.840	0.000
H9	-1.899	0.576	0.872
H10	-1.993	-1.868	0.000
H11	0.277	-2.851	0.000
H12	-1.899	0.576	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2977	2.4802	2.9248	2.4424	1.4076	3.5717	2.0606	3.7068	3.4230	2.1023	3.7068
C2	1.2977		1.4915	2.5583	2.7990	2.3290	2.3769	1.0961	3.2906	3.8894	3.2686	3.2906
C3	2.4802	1.4915		1.5298	2.5474	2.8397	1.2284	2.2045	2.1464	3.5470	3.9273	2.1464
C4	2.9248	2.5583	1.5298		1.4988	2.4820	2.4253	3.5403	1.1049	2.2372	3.4869	1.1049
C5	2.4424	2.7990	2.5474	1.4988		1.3515	3.6981	3.8950	2.1539	1.0920	2.1342	2.1539
C6	1.4076	2.3290	2.8397	2.4820	1.3515		4.0664	3.3275	3.2220	2.1242	1.0908	3.2220
O7	3.5717	2.3769	1.2284	2.4253	3.6981	4.0664		2.6154	2.7190	4.6233	5.1522	2.7190
H8	2.0606	1.0961	2.2045	3.5403	3.8950	3.3275	2.6154		4.1920	4.9851	4.1589	4.1920
H9	3.7068	3.2906	2.1464	1.1049	2.1539	3.2220	2.7190	4.1920		2.5969	4.1523	1.7446
H10	3.4230	3.8894	3.5470	2.2372	1.0920	2.1242	4.6233	4.9851	2.5969		2.4732	2.5969
H11	2.1023	3.2686	3.9273	3.4869	2.1342	1.0908	5.1522	4.1589	4.1523	2.4732		4.1523
H12	3.7068	3.2906	2.1464	1.1049	2.1539	3.2220	2.7190	4.1920	1.7446	2.5969	4.1523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.417	N1	C2	H8	118.709
N1	C6	C5	124.538	N1	C6	H11	113.889
C2	N1	C6	118.625	C2	C3	C4	115.906
C2	C3	O7	121.251	C3	C2	H8	115.874
C3	C4	C5	114.367	C3	C4	H9	108.024
C3	C4	H12	108.024	C4	C3	O7	122.842
C4	C5	C6	121.145	C4	C5	H10	118.597
C5	C4	H9	110.728	C5	C4	H12	110.728
C5	C6	H11	121.573	C6	C5	H10	120.258
H9	C4	H12	104.446

All results from a given calculation for C₅H₅NO (3(4H)-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	-0.360
2	C	0.003
3	C	0.422
4	C	-0.421
5	C	-0.105
6	C	0.010
7	O	-0.444
8	H	0.168
9	H	0.209
10	H	0.154
11	H	0.155
12	H	0.209

	x	y	z	Total
	-2.209	-1.898	0.000	2.912
CHELPG
AIM
ESP

	x	y	z
x	10.044	0.747	0.000
y	0.747	11.523	0.000
z	0.000	0.000	4.297

<r²>	180.584
(<r²>)^1/2	13.438

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

using model chemistry: B97D3/6-31G*

States and conformations

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