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	hartrees
Energy at 0K	-323.142620
Energy at 298.15K	-323.148772
HF Energy	-322.820950
Nuclear repulsion energy	271.086202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3086	7.96
2	A'	3226	3062	13.18
3	A'	3165	3004	26.59
4	A'	3068	2912	0.32
5	A'	1763	1673	229.22
6	A'	1695	1609	58.12
7	A'	1630	1548	28.48
8	A'	1455	1381	0.45
9	A'	1444	1370	54.08
10	A'	1429	1356	5.82
11	A'	1352	1283	11.20
12	A'	1265	1201	30.34
13	A'	1234	1172	16.28
14	A'	1012	961	2.79
15	A'	992	941	16.65
16	A'	926	879	13.71
17	A'	773	733	4.25
18	A'	626	594	1.26
19	A'	490	465	2.94
20	A'	451	428	10.97
21	A"	3100	2942	0.31
22	A"	1208	1146	3.31
23	A"	1014	962	1.75
24	A"	990	940	2.99
25	A"	852	809	0.08
26	A"	804	763	27.44
27	A"	538	510	0.61
28	A"	431	409	5.97
29	A"	252	240	0.34
30	A"	36	35	13.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.846	0.000
C2	-1.050	-1.255	0.000
C3	-1.273	0.235	0.000
C4	0.000	1.084	0.000
C5	1.258	0.316	0.000
C6	1.245	-1.035	0.000
O7	-0.044	2.304	0.000
H8	-1.943	-1.885	0.000
H9	-1.878	0.515	0.872
H10	2.187	0.877	0.000
H11	2.170	-1.604	0.000
H12	-1.878	0.515	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2823	2.4864	2.9313	2.4589	1.4131	4.1518	2.0307	3.1930	3.4384	2.0970	3.1930
C2	1.2823		1.5064	2.5636	2.7924	2.3055	3.6979	1.0926	2.1390	3.8759	3.2396	2.1390
C3	2.4864	1.5064		1.5299	2.5324	2.8199	2.4061	2.2233	1.0973	3.5185	3.9035	1.0973
C4	2.9313	2.5636	1.5299		1.4739	2.4575	1.2205	3.5479	2.1472	2.1963	3.4545	2.1472
C5	2.4589	2.7924	2.5324	1.4739		1.3515	2.3758	3.8848	3.2610	1.0846	2.1256	3.2610
C6	1.4131	2.3055	2.8199	2.4575	1.3515		3.5787	3.2988	3.5933	2.1317	1.0864	3.5933
O7	4.1518	3.6979	2.4061	1.2205	2.3758	3.5787		4.5989	2.7064	2.6474	4.4910	2.7064
H8	2.0307	1.0926	2.2233	3.5479	3.8848	3.2988	4.5989		2.5537	4.9680	4.1228	2.5537
H9	3.1930	2.1390	1.0973	2.1472	3.2610	3.5933	2.7064	2.5537		4.1726	4.6514	1.7436
H10	3.4384	3.8759	3.5185	2.1963	1.0846	2.1317	2.6474	4.9680	4.1726		2.4810	4.1726
H11	2.0970	3.2396	3.9035	3.4545	2.1256	1.0864	4.4910	4.1228	4.6514	2.4810		4.6514
H12	3.1930	2.1390	1.0973	2.1472	3.2610	3.5933	2.7064	2.5537	1.7436	4.1726	4.6514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.960	N1	C2	H8	117.313
N1	C6	C5	125.596	N1	C6	H11	113.420
C2	N1	C6	117.514	C2	C3	C4	115.198
C2	C3	H9	109.469	C2	C3	H12	109.469
C3	C2	H8	116.727	C3	C4	C5	114.920
C3	C4	O7	121.640	C4	C3	H9	108.509
C4	C3	H12	108.509	C4	C5	C6	120.812
C4	C5	H10	117.472	C5	C4	O7	123.440
C5	C6	H11	120.985	C6	C5	H10	121.716
H9	C3	H12	105.214

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

using model chemistry: B2PLYP/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	-0.430
2	C	0.106
3	C	-0.464
4	C	0.494
5	C	-0.218
6	C	0.028
7	O	-0.521
8	H	0.184
9	H	0.222
10	H	0.189
11	H	0.189
12	H	0.222

	x	y	z
x	9.663	0.041	0.000
y	0.041	10.702	0.000
z	0.000	0.000	4.163

<r²>	180.359
(<r²>)^1/2	13.430

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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