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	hartrees
Energy at 0K	-323.362261
Energy at 298.15K	-323.368788
HF Energy	-323.362261
Nuclear repulsion energy	274.040060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3487	113.83
2	A'	3267	3093	2.80
3	A'	3265	3092	8.34
4	A'	3245	3073	0.32
5	A'	3245	3073	0.95
6	A'	1806	1710	539.18
7	A'	1729	1637	26.05
8	A'	1669	1581	1.54
9	A'	1577	1494	130.49
10	A'	1455	1378	0.52
11	A'	1436	1360	0.30
12	A'	1282	1214	10.69
13	A'	1258	1192	1.19
14	A'	1214	1149	16.85
15	A'	1093	1035	2.04
16	A'	1035	980	10.53
17	A'	1004	951	46.48
18	A'	829	785	3.75
19	A'	625	592	0.81
20	A'	520	493	7.79
21	A'	461	436	6.20
22	A"	989	937	0.08
23	A"	987	935	0.00
24	A"	862	816	76.29
25	A"	816	773	0.00
26	A"	728	689	9.92
27	A"	520	493	33.72
28	A"	425	402	0.00
29	A"	422	399	89.53
30	A"	163	154	0.74

Atom	x (Å)	y (Å)
N1	1.728	0.000
C2	1.046	1.189
C3	-0.306	1.230
C4	-1.115	0.000
C5	-0.306	-1.230
C6	1.046	-1.189
O7	-2.338	0.000
H8	1.664	2.082
H9	-0.828	2.179
H10	-0.828	-2.180
H11	1.664	-2.082
H12	2.736	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3712	2.3767	2.8433	2.3767	1.3712	4.0659	2.0826	3.3590	3.3590	2.0826	1.0080
C2	1.3712		1.3522	2.4668	2.7713	2.3789	3.5867	1.0855	2.1192	3.8550	3.3290	2.0668
C3	2.3767	1.3522		1.4724	2.4597	2.7713	2.3753	2.1462	1.0837	3.4491	3.8531	3.2811
C4	2.8433	2.4668	1.4724		1.4724	2.4668	1.2226	3.4725	2.1984	2.1984	3.4725	3.8513
C5	2.3767	2.7713	2.4597	1.4724		1.3522	2.3753	3.8531	3.4491	1.0837	2.1462	3.2811
C6	1.3712	2.3789	2.7713	2.4668	1.3522		3.5867	3.3290	3.8550	2.1192	1.0855	2.0668
O7	4.0659	3.5867	2.3753	1.2226	2.3753	3.5867		4.5111	2.6515	2.6515	4.5111	5.0740
H8	2.0826	1.0855	2.1462	3.4725	3.8531	3.3290	4.5111		2.4941	4.9364	4.1632	2.3413
H9	3.3590	2.1192	1.0837	2.1984	3.4491	3.8550	2.6515	2.4941		4.3590	4.9364	4.1776
H10	3.3590	3.8550	3.4491	2.1984	1.0837	2.1192	2.6515	4.9364	4.3590		2.4941	4.1776
H11	2.0826	3.3290	3.8531	3.4725	2.1462	1.0855	4.5111	4.1632	4.9364	2.4941		2.3413
H12	1.0080	2.0668	3.2811	3.8513	3.2811	2.0668	5.0740	2.3413	4.1776	4.1776	2.3413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.549	N1	C2	H8	115.437
N1	C6	C5	121.549	N1	C6	H11	115.437
C2	N1	C6	120.329	C2	N1	H12	119.836
C2	C3	C4	121.639	C2	C3	H9	120.517
C3	C2	H8	123.014	C3	C4	C5	113.295
C3	C4	O7	123.353	C4	C3	H9	117.843
C4	C5	C6	121.639	C4	C5	H10	117.843
C5	C4	O7	123.353	C5	C6	H11	123.014
C6	N1	H12	119.836	C6	C5	H10	120.517

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

using model chemistry: M06-2X/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	-0.654
2	C	0.076
3	C	-0.264
4	C	0.451
5	C	-0.264
6	C	0.076
7	O	-0.550
8	H	0.196
9	H	0.183
10	H	0.183
11	H	0.196
12	H	0.370

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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