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	hartrees
Energy at 0K	-321.655287
Energy at 298.15K	-321.662088
HF Energy	-321.655287
Nuclear repulsion energy	276.476307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3544	135.19
2	A'	3381	3072	0.51
3	A'	3379	3070	8.57
4	A'	3358	3051	4.10
5	A'	3358	3051	4.17
6	A'	1890	1717	834.24
7	A'	1820	1654	71.70
8	A'	1768	1606	9.74
9	A'	1654	1502	182.09
10	A'	1557	1415	0.50
11	A'	1538	1397	0.02
12	A'	1362	1238	32.24
13	A'	1333	1211	0.95
14	A'	1297	1178	34.90
15	A'	1148	1043	0.03
16	A'	1101	1000	6.83
17	A'	1060	963	82.44
18	A'	855	777	11.04
19	A'	671	610	1.67
20	A'	557	506	9.77
21	A'	502	456	8.48
22	A"	1056	960	2.04
23	A"	1050	954	0.00
24	A"	903	820	109.50
25	A"	859	781	0.00
26	A"	768	698	7.44
27	A"	542	492	15.63
28	A"	444	403	0.00
29	A"	411	374	99.97
30	A"	158	144	1.23

Atom	x (Å)	y (Å)
N1	-1.709	0.000
C2	-1.030	-1.181
C3	0.303	-1.228
C4	1.102	0.000
C5	0.303	1.228
C6	-1.030	1.181
O7	2.303	0.000
H8	-1.637	-2.066
H9	0.816	-2.169
H10	0.816	2.169
H11	-1.637	2.066
H12	-2.700	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3628	2.3571	2.8111	2.3571	1.3628	4.0125	2.0669	3.3286	3.3286	2.0669	0.9904
C2	1.3628		1.3332	2.4367	2.7528	2.3624	3.5359	1.0729	2.0930	3.8246	3.3031	2.0457
C3	2.3571	1.3332		1.4648	2.4555	2.7528	2.3471	2.1129	1.0718	3.4351	3.8222	3.2439
C4	2.8111	2.4367	1.4648		1.4648	2.4367	1.2015	3.4303	2.1876	2.1876	3.4303	3.8015
C5	2.3571	2.7528	2.4555	1.4648		1.3332	2.3471	3.8222	3.4351	1.0718	2.1129	3.2439
C6	1.3628	2.3624	2.7528	2.4367	1.3332		3.5359	3.3031	3.8246	2.0930	1.0729	2.0457
O7	4.0125	3.5359	2.3471	1.2015	2.3471	3.5359		4.4487	2.6299	2.6299	4.4487	5.0029
H8	2.0669	1.0729	2.1129	3.4303	3.8222	3.3031	4.4487		2.4548	4.8935	4.1313	2.3230
H9	3.3286	2.0930	1.0718	2.1876	3.4351	3.8246	2.6299	2.4548		4.3377	4.8935	4.1307
H10	3.3286	3.8246	3.4351	2.1876	1.0718	2.0930	2.6299	4.8935	4.3377		2.4548	4.1307
H11	2.0669	3.3031	3.8222	3.4303	2.1129	1.0729	4.4487	4.1313	4.8935	2.4548		2.3230
H12	0.9904	2.0457	3.2439	3.8015	3.2439	2.0457	5.0029	2.3230	4.1307	4.1307	2.3230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.924	N1	C2	H8	115.601
N1	C6	C5	121.924	N1	C6	H11	115.601
C2	N1	C6	120.158	C2	N1	H12	119.921
C2	C3	C4	121.050	C2	C3	H9	120.596
C3	C2	H8	122.475	C3	C4	C5	113.895
C3	C4	O7	123.053	C4	C3	H9	118.354
C4	C5	C6	121.050	C4	C5	H10	118.354
C5	C4	O7	123.053	C5	C6	H11	122.475
C6	N1	H12	119.921	C6	C5	H10	120.596

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)

using model chemistry: HF/TZVP

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	-0.134
2	C	-0.078
3	C	-0.153
4	C	0.243
5	C	-0.153
6	C	-0.078
7	O	-0.437
8	H	0.117
9	H	0.149
10	H	0.149
11	H	0.117
12	H	0.256

<r²>	176.103
(<r²>)^1/2	13.270

All results from a given calculation for C5H5NO (4(1H)-Pryidinone)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)