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	hartrees
Energy at 0K	-323.372749
Energy at 298.15K	-323.378845
Nuclear repulsion energy	272.121972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3104	4.81
2	A'	3191	3067	13.94
3	A'	3130	3008	21.85
4	A'	3053	2934	0.80
5	A'	1804	1734	283.61
6	A'	1717	1650	70.74
7	A'	1642	1578	40.45
8	A'	1420	1365	25.27
9	A'	1393	1339	2.44
10	A'	1347	1294	44.73
11	A'	1329	1277	16.68
12	A'	1239	1191	24.47
13	A'	1205	1158	14.12
14	A'	1009	970	5.65
15	A'	974	936	12.83
16	A'	931	895	16.49
17	A'	779	749	4.23
18	A'	616	593	1.10
19	A'	482	463	3.82
20	A'	447	430	9.16
21	A"	3087	2968	0.06
22	A"	1167	1121	3.04
23	A"	1019	980	0.10
24	A"	978	940	4.68
25	A"	837	805	0.39
26	A"	802	771	24.50
27	A"	529	508	2.51
28	A"	415	399	3.44
29	A"	250	241	0.17
30	A"	15	14	13.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.090	-1.843	0.000
C2	-1.042	-1.245	0.000
C3	-1.256	0.230	0.000
C4	0.000	1.079	0.000
C5	1.248	0.319	0.000
C6	1.233	-1.030	0.000
O7	-0.048	2.295	0.000
H8	-1.937	-1.881	0.000
H9	-1.876	0.510	0.869
H10	2.182	0.881	0.000
H11	2.169	-1.593	0.000
H12	-1.876	0.510	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2806	2.4718	2.9237	2.4531	1.4024	4.1403	2.0274	3.1872	3.4349	2.0943	3.1872
C2	1.2806		1.4900	2.5467	2.7734	2.2850	3.6762	1.0982	2.1284	3.8621	3.2302	2.1284
C3	2.4718	1.4900		1.5160	2.5057	2.7896	2.3919	2.2183	1.1036	3.4994	3.8799	1.1036
C4	2.9237	2.5467	1.5160		1.4613	2.4432	1.2166	3.5377	2.1440	2.1914	3.4415	2.1440
C5	2.4531	2.7734	2.5057	1.4613		1.3496	2.3630	3.8714	3.2481	1.0900	2.1222	3.2481
C6	1.4024	2.2850	2.7896	2.4432	1.3496		3.5633	3.2821	3.5764	2.1340	1.0924	3.5764
O7	4.1403	3.6762	2.3919	1.2166	2.3630	3.5633		4.5831	2.6977	2.6413	4.4755	2.6977
H8	2.0274	1.0982	2.2183	3.5377	3.8714	3.2821	4.5831		2.5453	4.9597	4.1165	2.5453
H9	3.1872	2.1284	1.1036	2.1440	3.2481	3.5764	2.6977	2.5453		4.1666	4.6410	1.7380
H10	3.4349	3.8621	3.4994	2.1914	1.0900	2.1340	2.6413	4.9597	4.1666		2.4735	4.1666
H11	2.0943	3.2302	3.8799	3.4415	2.1222	1.0924	4.4755	4.1165	4.6410	2.4735		4.6410
H12	3.1872	2.1284	1.1036	2.1440	3.2481	3.5764	2.6977	2.5453	1.7380	4.1666	4.6410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.114	N1	C2	H8	116.712
N1	C6	C5	126.084	N1	C6	H11	113.585
C2	N1	C6	116.707	C2	C3	C4	115.815
C2	C3	H9	109.394	C2	C3	H12	109.394
C3	C2	H8	117.174	C3	C4	C5	114.607
C3	C4	O7	121.778	C4	C3	H9	108.837
C4	C3	H12	108.837	C4	C5	C6	120.674
C4	C5	H10	117.661	C5	C4	O7	123.615
C5	C6	H11	120.331	C6	C5	H10	121.664
H9	C3	H12	103.894

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

using model chemistry: B1B95/cc-pVDZ

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	-0.195
2	C	0.073
3	C	-0.046
4	C	0.064
5	C	-0.037
6	C	0.117
7	O	-0.226
8	H	0.031
9	H	0.091
10	H	0.010
11	H	0.027
12	H	0.091

	x	y	z	Total
	-0.915	-1.508	0.000	1.764
CHELPG
AIM
ESP

	x	y	z
x	10.187	0.122	0.000
y	0.122	10.922	0.000
z	0.000	0.000	4.496

<r²>	178.911
(<r²>)^1/2	13.376

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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