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	hartrees
Energy at 0K	-323.367414
Energy at 298.15K	-323.373530
Nuclear repulsion energy	272.267391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3097	5.02
2	A'	3207	3068	12.17
3	A'	3146	3009	20.70
4	A'	3057	2925	0.88
5	A'	1786	1708	351.83
6	A'	1714	1640	67.68
7	A'	1634	1563	46.19
8	A'	1432	1370	17.74
9	A'	1407	1346	3.63
10	A'	1380	1321	50.52
11	A'	1336	1278	14.32
12	A'	1252	1197	25.31
13	A'	1219	1166	18.02
14	A'	1012	968	6.82
15	A'	980	938	13.56
16	A'	930	890	14.14
17	A'	777	743	4.05
18	A'	619	593	1.30
19	A'	484	463	4.32
20	A'	448	429	10.39
21	A"	3093	2959	0.17
22	A"	1177	1126	3.75
23	A"	1021	976	0.40
24	A"	982	939	3.99
25	A"	837	801	0.85
26	A"	800	765	29.97
27	A"	527	504	2.19
28	A"	423	404	6.23
29	A"	249	238	0.50
30	A"	27	26	15.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.092	-1.839	0.000
C2	-1.043	-1.247	0.000
C3	-1.259	0.229	0.000
C4	0.000	1.074	0.000
C5	1.250	0.321	0.000
C6	1.235	-1.028	0.000
O7	-0.052	2.293	0.000
H8	-1.931	-1.882	0.000
H9	-1.870	0.509	0.867
H10	2.179	0.879	0.000
H11	2.165	-1.589	0.000
H12	-1.870	0.509	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2802	2.4698	2.9140	2.4505	1.4017	4.1345	2.0229	3.1804	3.4266	2.0883	3.1804
C2	1.2802		1.4918	2.5444	2.7778	2.2892	3.6764	1.0911	2.1260	3.8603	3.2266	2.1260
C3	2.4698	1.4918		1.5156	2.5100	2.7930	2.3908	2.2155	1.0976	3.4984	3.8764	1.0976
C4	2.9140	2.5444	1.5156		1.4591	2.4382	1.2205	3.5303	2.1374	2.1879	3.4317	2.1374
C5	2.4505	2.7778	2.5100	1.4591		1.3492	2.3631	3.8687	3.2438	1.0839	2.1176	3.2438
C6	1.4017	2.2892	2.7930	2.4382	1.3492		3.5622	3.2791	3.5723	2.1276	1.0856	3.5723
O7	4.1345	3.6764	2.3908	1.2205	2.3631	3.5622		4.5783	2.6910	2.6416	4.4704	2.6910
H8	2.0229	1.0911	2.2155	3.5303	3.8687	3.2791	4.5783		2.5441	4.9508	4.1062	2.5441
H9	3.1804	2.1260	1.0976	2.1374	3.2438	3.5723	2.6910	2.5441		4.1576	4.6300	1.7344
H10	3.4266	3.8603	3.4984	2.1879	1.0839	2.1276	2.6416	4.9508	4.1576		2.4674	4.1576
H11	2.0883	3.2266	3.8764	3.4317	2.1176	1.0856	4.4704	4.1062	4.6300	2.4674		4.6300
H12	3.1804	2.1260	1.0976	2.1374	3.2438	3.5723	2.6910	2.5441	1.7344	4.1576	4.6300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.833	N1	C2	H8	116.877
N1	C6	C5	125.937	N1	C6	H11	113.587
C2	N1	C6	117.135	C2	C3	C4	115.570
C2	C3	H9	109.438	C2	C3	H12	109.438
C3	C2	H8	117.291	C3	C4	C5	115.069
C3	C4	O7	121.433	C4	C3	H9	108.705
C4	C3	H12	108.705	C4	C5	C6	120.457
C4	C5	H10	117.960	C5	C4	O7	123.498
C5	C6	H11	120.477	C6	C5	H10	121.582
H9	C3	H12	104.395

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

using model chemistry: B1B95/6-31+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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Number	Element	Mulliken
1	N	-0.102
2	C	-0.171
3	C	-0.020
4	C	-0.203
5	C	0.427
6	C	-0.407
7	O	-0.449
8	H	0.157
9	H	0.219
10	H	0.169
11	H	0.160
12	H	0.219

	x	y	z	Total
	-0.941	-1.765	0.000	2.000
CHELPG
AIM
ESP

	x	y	z
x	10.739	-0.026	0.000
y	-0.026	12.427	0.000
z	0.000	0.000	5.795

<r²>	179.395
(<r²>)^1/2	13.394

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

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

States and conformations

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