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	hartrees
Energy at 0K	-322.603530
Energy at 298.15K
HF Energy	-321.548663
Nuclear repulsion energy	271.593232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3087	7.47
2	A'	3292	3067	7.47
3	A'	3235	3013	18.29
4	A'	3127	2913	0.29
5	A'	1851	1724	273.26
6	A'	1762	1641	49.49
7	A'	1700	1583	8.38
8	A'	1476	1375	4.32
9	A'	1462	1362	44.52
10	A'	1448	1349	3.50
11	A'	1383	1289	12.70
12	A'	1294	1206	25.74
13	A'	1248	1163	13.40
14	A'	1024	954	3.45
15	A'	1007	938	16.05
16	A'	942	878	12.63
17	A'	787	733	3.35
18	A'	635	592	2.17
19	A'	497	463	3.01
20	A'	463	431	13.05
21	A"	3169	2952	0.19
22	A"	1211	1129	3.68
23	A"	1021	951	1.68
24	A"	981	914	0.03
25	A"	854	796	0.06
26	A"	802	747	35.63
27	A"	537	500	0.33
28	A"	425	396	9.40
29	A"	250	233	0.81
30	A"	61i	57i	13.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.080	-1.843	0.000
C2	-1.054	-1.250	0.000
C3	-1.271	0.240	0.000
C4	0.000	1.079	0.000
C5	1.262	0.314	0.000
C6	1.245	-1.033	0.000
O7	-0.040	2.295	0.000
H8	-1.943	-1.873	0.000
H9	-1.869	0.521	0.870
H10	2.187	0.870	0.000
H11	2.165	-1.599	0.000
H12	-1.869	0.521	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2795	2.4818	2.9233	2.4600	1.4189	4.1394	2.0231	3.1839	3.4355	2.0997	3.1839
C2	1.2795		1.5050	2.5567	2.7949	2.3092	3.6870	1.0858	2.1340	3.8732	3.2381	2.1340
C3	2.4818	1.5050		1.5232	2.5339	2.8192	2.3957	2.2171	1.0921	3.5152	3.8967	1.0921
C4	2.9233	2.5567	1.5232		1.4757	2.4520	1.2162	3.5347	2.1355	2.1974	3.4438	2.1355
C5	2.4600	2.7949	2.5339	1.4757		1.3477	2.3701	3.8806	3.2557	1.0794	2.1156	3.2557
C6	1.4189	2.3092	2.8192	2.4520	1.3477		3.5675	3.2969	3.5866	2.1238	1.0801	3.5866
O7	4.1394	3.6870	2.3957	1.2162	2.3701	3.5675		4.5820	2.6923	2.6442	4.4747	2.6923
H8	2.0231	1.0858	2.2171	3.5347	3.8806	3.2969	4.5820		2.5479	4.9586	4.1175	2.5479
H9	3.1839	2.1340	1.0921	2.1355	3.2557	3.5866	2.6923	2.5479		4.1629	4.6388	1.7393
H10	3.4355	3.8732	3.5152	2.1974	1.0794	2.1238	2.6442	4.9586	4.1629		2.4689	4.1629
H11	2.0997	3.2381	3.8967	3.4438	2.1156	1.0801	4.4747	4.1175	4.6388	2.4689		4.6388
H12	3.1839	2.1340	1.0921	2.1355	3.2557	3.5866	2.6923	2.5479	1.7393	4.1629	4.6388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.882	N1	C2	H8	117.359
N1	C6	C5	125.520	N1	C6	H11	113.634
C2	N1	C6	117.600	C2	C3	C4	115.187
C2	C3	H9	109.477	C2	C3	H12	109.477
C3	C2	H8	116.759	C3	C4	C5	115.316
C3	C4	O7	121.574	C4	C3	H9	108.349
C4	C3	H12	108.349	C4	C5	C6	120.495
C4	C5	H10	117.794	C5	C4	O7	123.110
C5	C6	H11	120.845	C6	C5	H10	121.711
H9	C3	H12	105.559

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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