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	hartrees
Energy at 0K	-321.764672
Energy at 298.15K	-321.771097
Nuclear repulsion energy	274.966306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3530	107.48
2	A'	3155	3104	0.40
3	A'	3154	3103	0.95
4	A'	3131	3081	2.23
5	A'	3129	3079	3.02
6	A'	1740	1712	368.52
7	A'	1668	1641	7.14
8	A'	1606	1581	0.00
9	A'	1528	1504	80.33
10	A'	1388	1366	0.49
11	A'	1372	1350	0.23
12	A'	1226	1206	0.10
13	A'	1211	1192	5.66
14	A'	1157	1138	7.04
15	A'	1045	1028	6.99
16	A'	1011	995	18.42
17	A'	979	963	16.44
18	A'	816	803	0.83
19	A'	605	596	0.88
20	A'	504	496	7.48
21	A'	435	428	4.57
22	A"	928	913	1.54
23	A"	920	905	0.00
24	A"	842	829	46.54
25	A"	782	770	0.00
26	A"	712	700	18.37
27	A"	544	535	50.26
28	A"	436	429	38.76
29	A"	409	402	0.00
30	A"	154	151	0.21

Atom	x (Å)	y (Å)
N1	-1.718	0.000
C2	-1.046	-1.181
C3	0.305	-1.213
C4	1.107	0.000
C5	0.305	1.213
C6	-1.046	1.181
O7	2.334	0.000
H8	-1.669	-2.080
H9	0.834	-2.169
H10	0.834	2.169
H11	-1.669	2.080
H12	-2.733	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3590	2.3591	2.8257	2.3591	1.3590	4.0528	2.0801	3.3494	3.3494	2.0801	1.0147
C2	1.3590		1.3514	2.4557	2.7484	2.3617	3.5805	1.0935	2.1235	3.8411	3.3194	2.0595
C3	2.3591	1.3514		1.4538	2.4250	2.7484	2.3638	2.1561	1.0928	3.4225	3.8386	3.2714
C4	2.8257	2.4557	1.4538		1.4538	2.4557	1.2270	3.4687	2.1861	2.1861	3.4687	3.8405
C5	2.3591	2.7484	2.4250	1.4538		1.3514	2.3638	3.8386	3.4225	1.0928	2.1561	3.2714
C6	1.3590	2.3617	2.7484	2.4557	1.3514		3.5805	3.3194	3.8411	2.1235	1.0935	2.0595
O7	4.0528	3.5805	2.3638	1.2270	2.3638	3.5805		4.5111	2.6374	2.6374	4.5111	5.0675
H8	2.0801	1.0935	2.1561	3.4687	3.8386	3.3194	4.5111		2.5043	4.9308	4.1590	2.3360
H9	3.3494	2.1235	1.0928	2.1861	3.4225	3.8411	2.6374	2.5043		4.3379	4.9308	4.1747
H10	3.3494	3.8411	3.4225	2.1861	1.0928	2.1235	2.6374	4.9308	4.3379		2.5043	4.1747
H11	2.0801	3.3194	3.8386	3.4687	2.1561	1.0935	4.5111	4.1590	4.9308	2.5043		2.3360
H12	1.0147	2.0595	3.2714	3.8405	3.2714	2.0595	5.0675	2.3360	4.1747	4.1747	2.3360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.008	N1	C2	H8	115.598
N1	C6	C5	121.008	N1	C6	H11	115.598
C2	N1	C6	120.669	C2	N1	H12	119.666
C2	C3	C4	122.143	C2	C3	H9	120.270
C3	C2	H8	123.394	C3	C4	C5	113.029
C3	C4	O7	123.485	C4	C3	H9	117.587
C4	C5	C6	122.143	C4	C5	H10	117.587
C5	C4	O7	123.485	C5	C6	H11	123.394
C6	N1	H12	119.666	C6	C5	H10	120.270

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.266
2	C	-0.043
3	C	-0.255
4	C	0.313
5	C	-0.255
6	C	-0.043
7	O	-0.350
8	H	0.159
9	H	0.142
10	H	0.142
11	H	0.159
12	H	0.297

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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