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	hartrees
Energy at 0K	-323.332885
Energy at 298.15K	-323.339069
HF Energy	-322.934499
Nuclear repulsion energy	272.167429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3092	5.81
2	A'	3195	3066	10.47
3	A'	3132	3004	21.53
4	A'	3046	2923	0.26
5	A'	1735	1665	263.03
6	A'	1675	1607	55.22
7	A'	1607	1542	32.57
8	A'	1436	1378	15.14
9	A'	1413	1356	4.90
10	A'	1400	1343	45.41
11	A'	1329	1275	11.91
12	A'	1249	1198	28.58
13	A'	1219	1170	16.43
14	A'	1004	963	1.68
15	A'	985	945	21.28
16	A'	921	883	14.40
17	A'	768	737	3.88
18	A'	623	598	1.23
19	A'	490	471	3.00
20	A'	452	434	10.37
21	A"	3075	2950	0.06
22	A"	1194	1145	3.12
23	A"	1028	986	0.16
24	A"	993	953	3.38
25	A"	848	813	0.98
26	A"	810	777	27.59
27	A"	535	514	1.29
28	A"	432	414	6.63
29	A"	255	244	0.52
30	A"	27	26	13.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.091	-1.840	0.000
C2	-1.044	-1.249	0.000
C3	-1.262	0.230	0.000
C4	0.000	1.076	0.000
C5	1.249	0.320	0.000
C6	1.238	-1.026	0.000
O7	-0.049	2.294	0.000
H8	-1.928	-1.881	0.000
H9	-1.869	0.508	0.866
H10	2.175	0.876	0.000
H11	2.164	-1.583	0.000
H12	-1.869	0.508	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2794	2.4729	2.9174	2.4514	1.4062	4.1363	2.0189	3.1793	3.4239	2.0893	3.1793
C2	1.2794		1.4949	2.5484	2.7787	2.2922	3.6797	1.0867	2.1259	3.8571	3.2253	2.1259
C3	2.4729	1.4949		1.5194	2.5130	2.7974	2.3938	2.2136	1.0938	3.4973	3.8762	1.0938
C4	2.9174	2.5484	1.5194		1.4600	2.4392	1.2188	3.5300	2.1370	2.1841	3.4282	2.1370
C5	2.4514	2.7787	2.5130	1.4600		1.3464	2.3624	3.8652	3.2422	1.0798	2.1116	3.2422
C6	1.4062	2.2922	2.7974	2.4392	1.3464		3.5605	3.2786	3.5717	2.1209	1.0811	3.5717
O7	4.1363	3.6797	2.3938	1.2188	2.3624	3.5605		4.5781	2.6927	2.6375	4.4640	2.6927
H8	2.0189	1.0867	2.2136	3.5300	3.8652	3.2786	4.5781		2.5424	4.9433	4.1027	2.5424
H9	3.1793	2.1259	1.0938	2.1370	3.2422	3.5717	2.6927	2.5424		4.1524	4.6252	1.7321
H10	3.4239	3.8571	3.4973	2.1841	1.0798	2.1209	2.6375	4.9433	4.1524		2.4592	4.1524
H11	2.0893	3.2253	3.8762	3.4282	2.1116	1.0811	4.4640	4.1027	4.6252	2.4592		4.6252
H12	3.1793	2.1259	1.0938	2.1370	3.2422	3.5717	2.6927	2.5424	1.7321	4.1524	4.6252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.915	N1	C2	H8	116.899
N1	C6	C5	125.875	N1	C6	H11	113.633
C2	N1	C6	117.108	C2	C3	C4	115.441
C2	C3	H9	109.444	C2	C3	H12	109.444
C3	C2	H8	117.186	C3	C4	C5	114.998
C3	C4	O7	121.517	C4	C3	H9	108.632
C4	C3	H12	108.632	C4	C5	C6	120.663
C4	C5	H10	117.840	C5	C4	O7	123.486
C5	C6	H11	120.492	C6	C5	H10	121.497
H9	C3	H12	104.701

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

using model chemistry: B2PLYP/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	-0.192
2	C	-0.037
3	C	-0.190
4	C	0.247
5	C	-0.189
6	C	-0.046
7	O	-0.338
8	H	0.158
9	H	0.136
10	H	0.164
11	H	0.152
12	H	0.136

	x	y	z
x	10.568	0.036	0.000
y	0.036	11.684	0.000
z	0.000	0.000	5.486

<r²>	179.498
(<r²>)^1/2	13.398

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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