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	hartrees
Energy at 0K	-321.834520
Energy at 298.15K	-321.840610
Nuclear repulsion energy	274.042137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3090	0.96
2	A	3082	3048	11.07
3	A	3025	2992	12.78
4	A	3006	2973	1.86
5	A	2922	2890	6.98
6	A	1743	1724	266.98
7	A	1659	1641	72.39
8	A	1579	1562	34.90
9	A	1388	1373	23.09
10	A	1352	1337	2.75
11	A	1292	1278	55.67
12	A	1281	1267	23.30
13	A	1219	1206	14.04
14	A	1179	1166	13.27
15	A	1102	1090	6.54
16	A	1001	990	3.07
17	A	984	974	0.66
18	A	962	951	15.95
19	A	938	928	5.85
20	A	927	917	16.02
21	A	809	800	3.84
22	A	778	770	3.33
23	A	758	750	27.78
24	A	615	608	0.85
25	A	529	523	2.69
26	A	460	455	6.60
27	A	442	437	8.94
28	A	403	399	2.72
29	A	229	227	1.07
30	A	74	73	13.75

Atom	x (Å)	y (Å)	z (Å)
N1	-1.817	0.044	-0.092
C2	-1.200	-1.075	-0.060
C3	0.253	-1.230	0.123
C4	1.064	0.028	0.008
C5	0.287	1.244	0.081
C6	-1.058	1.195	0.021
O7	2.273	0.004	-0.127
H8	-1.807	-1.986	-0.164
H9	0.676	-2.026	-0.511
H10	0.826	2.193	0.105
H11	-1.645	2.119	0.027
H12	0.414	-1.606	1.156

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2781	2.4393	2.8824	2.4280	1.3832	4.0900	2.0314	3.2668	3.4121	2.0862	3.0418
C2	1.2781		1.4720	2.5193	2.7582	2.2759	3.6369	1.0998	2.1507	3.8486	3.2266	2.0888
C3	2.4393	1.4720		1.5018	2.4745	2.7585	2.3804	2.2124	1.1022	3.4707	3.8507	1.1106
C4	2.8824	2.5193	1.5018		1.4445	2.4218	1.2168	3.5113	2.1539	2.1797	3.4219	2.1006
C5	2.4280	2.7582	2.4745	1.4445		1.3474	2.3509	3.8571	3.3455	1.0918	2.1214	3.0487
C6	1.3832	2.2759	2.7585	2.4218	1.3474		3.5410	3.2733	3.6965	2.1341	1.0948	3.3618
O7	4.0900	3.6369	2.3804	1.2168	2.3509	3.5410		4.5392	2.6105	2.6345	4.4552	2.7740
H8	2.0314	1.0998	2.2124	3.5113	3.8571	3.2733	4.5392		2.5072	4.9468	4.1134	2.6105
H9	3.2668	2.1507	1.1022	2.1539	3.3455	3.6965	2.6105	2.5072		4.2660	4.7810	1.7387
H10	3.4121	3.8486	3.4707	2.1797	1.0918	2.1341	2.6345	4.9468	4.2660		2.4732	3.9634
H11	2.0862	3.2266	3.8507	3.4219	2.1214	1.0948	4.4552	4.1134	4.7810	2.4732		4.4036
H12	3.0418	2.0888	1.1106	2.1006	3.0487	3.3618	2.7740	2.6105	1.7387	3.9634	4.4036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.855	N1	C2	H8	117.165
N1	C6	C5	125.537	N1	C6	H11	114.185
C2	N1	C6	117.512	C2	C3	C4	115.806
C2	C3	H9	112.538	C2	C3	H12	107.131
C3	C2	H8	117.974	C3	C4	C5	114.238
C3	C4	O7	121.884	C4	C3	H9	110.680
C4	C3	H12	106.077	C4	C5	C6	120.283
C4	C5	H10	117.823	C5	C4	O7	123.876
C5	C6	H11	120.250	C6	C5	H10	121.715
H9	C3	H12	103.578

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

using model chemistry: LSDA/cc-pVTZ

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	-0.132
2	C	-0.052
3	C	-0.236
4	C	0.155
5	C	-0.168
6	C	-0.052
7	O	-0.243
8	H	0.147
9	H	0.144
10	H	0.141
11	H	0.133
12	H	0.164

	x	y	z	Total
	-1.560	-0.929	0.612	1.916
CHELPG
AIM
ESP

	x	y	z
x	12.064	0.129	0.028
y	0.129	11.126	0.034
z	0.028	0.034	5.662

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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