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	hartrees
Energy at 0K	-323.354636
Energy at 298.15K	-323.360764
Nuclear repulsion energy	272.290995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3093	4.99
2	A'	3202	3058	15.93
3	A'	3140	2998	24.75
4	A'	3059	2921	0.83
5	A'	1809	1728	270.55
6	A'	1721	1643	71.38
7	A'	1644	1569	40.84
8	A'	1435	1370	20.23
9	A'	1411	1348	3.46
10	A'	1388	1325	43.60
11	A'	1336	1275	15.35
12	A'	1250	1193	29.26
13	A'	1220	1165	14.02
14	A'	1012	967	5.43
15	A'	978	934	13.08
16	A'	930	888	14.55
17	A'	776	741	4.34
18	A'	619	591	1.21
19	A'	482	460	3.77
20	A'	447	427	10.22
21	A"	3094	2954	0.00
22	A"	1180	1126	3.69
23	A"	1021	975	0.22
24	A"	984	939	5.51
25	A"	843	805	0.18
26	A"	801	765	26.09
27	A"	529	505	1.67
28	A"	421	402	4.44
29	A"	249	238	0.27
30	A"	37	36	14.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.092	-1.839	0.000
C2	-1.042	-1.247	0.000
C3	-1.260	0.229	0.000
C4	0.000	1.076	0.000
C5	1.249	0.320	0.000
C6	1.235	-1.028	0.000
O7	-0.050	2.293	0.000
H8	-1.930	-1.881	0.000
H9	-1.873	0.508	0.866
H10	2.178	0.878	0.000
H11	2.166	-1.587	0.000
H12	-1.873	0.508	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2795	2.4710	2.9172	2.4496	1.4016	4.1353	2.0228	3.1815	3.4256	2.0889	3.1815
C2	1.2795		1.4918	2.5460	2.7753	2.2871	3.6763	1.0916	2.1261	3.8576	3.2256	2.1261
C3	2.4710	1.4918		1.5179	2.5102	2.7930	2.3923	2.2143	1.0974	3.4980	3.8769	1.0974
C4	2.9172	2.5460	1.5179		1.4603	2.4396	1.2181	3.5316	2.1402	2.1868	3.4326	2.1402
C5	2.4496	2.7753	2.5102	1.4603		1.3475	2.3630	3.8667	3.2452	1.0837	2.1156	3.2452
C6	1.4016	2.2871	2.7930	2.4396	1.3475		3.5611	3.2780	3.5729	2.1264	1.0860	3.5729
O7	4.1353	3.6763	2.3923	1.2181	2.3630	3.5611		4.5783	2.6942	2.6397	4.4686	2.6942
H8	2.0228	1.0916	2.2143	3.5316	3.8667	3.2780	4.5783		2.5421	4.9486	4.1065	2.5421
H9	3.1815	2.1261	1.0974	2.1402	3.2452	3.5729	2.6942	2.5421		4.1586	4.6313	1.7326
H10	3.4256	3.8576	3.4980	2.1868	1.0837	2.1264	2.6397	4.9486	4.1586		2.4651	4.1586
H11	2.0889	3.2256	3.8769	3.4326	2.1156	1.0860	4.4686	4.1065	4.6313	2.4651		4.6313
H12	3.1815	2.1261	1.0974	2.1402	3.2452	3.5729	2.6942	2.5421	1.7326	4.1586	4.6313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.982	N1	C2	H8	116.873
N1	C6	C5	125.997	N1	C6	H11	113.617
C2	N1	C6	117.017	C2	C3	C4	115.538
C2	C3	H9	109.453	C2	C3	H12	109.453
C3	C2	H8	117.144	C3	C4	C5	114.870
C3	C4	O7	121.555	C4	C3	H9	108.769
C4	C3	H12	108.769	C4	C5	C6	120.596
C4	C5	H10	117.780	C5	C4	O7	123.576
C5	C6	H11	120.386	C6	C5	H10	121.624
H9	C3	H12	104.256

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

using model chemistry: B1B95/6-31G**

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	-0.401
2	C	0.121
3	C	-0.373
4	C	0.414
5	C	-0.130
6	C	0.045
7	O	-0.473
8	H	0.136
9	H	0.191
10	H	0.138
11	H	0.140
12	H	0.191

	x	y	z	Total
	-0.890	-1.533	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	9.837	0.086	0.000
y	0.086	10.801	0.000
z	0.000	0.000	4.241

<r²>	178.608
(<r²>)^1/2	13.364

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

using model chemistry: B1B95/6-31G**

States and conformations

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