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	hartrees
Energy at 0K	-57.053086
Energy at 298.15K	-57.059541
Nuclear repulsion energy	138.903735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3689	3532	105.36
2	A₁	3243	3104	0.79
3	A₁	3217	3079	6.72
4	A₁	1758	1683	566.23
5	A₁	1694	1622	2.17
6	A₁	1418	1358	0.02
7	A₁	1187	1137	14.56
8	A₁	1019	975	23.09
9	A₁	976	934	27.78
10	A₁	819	784	1.34
11	A₁	494	473	6.82
12	A₂	984	942	0.00
13	A₂	820	785	0.00
14	A₂	414	396	0.00
15	B₁	979	937	0.22
16	B₁	867	830	93.33
17	B₁	715	684	26.07
18	B₁	542	519	39.28
19	B₁	437	419	66.09
20	B₁	162	156	0.66
21	B₂	3242	3104	9.51
22	B₂	3213	3076	11.68
23	B₂	1639	1569	0.00
24	B₂	1559	1492	120.78
25	B₂	1414	1353	0.14
26	B₂	1255	1201	8.54
27	B₂	1242	1189	0.66
28	B₂	1072	1026	3.74
29	B₂	594	568	0.85
30	B₂	438	419	4.95

Atom	y (Å)	z (Å)
N1	0.000	-1.748
C2	1.196	-1.065
C3	1.240	0.314
C4	0.000	1.127
C5	-1.240	0.314
C6	-1.196	-1.065
O7	0.000	2.370
H8	2.098	-1.685
H9	2.202	0.828
H10	-2.202	0.828
H11	-2.098	-1.685
H12	0.000	-2.761

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3774	2.4067	2.8748	2.4067	1.3774	4.1177	2.0986	3.3896	3.3896	2.0986	1.0134
C2	1.3774		1.3802	2.4968	2.7996	2.3922	3.6369	1.0940	2.1443	3.8904	3.3515	2.0757
C3	2.4067	1.3802		1.4824	2.4801	2.7996	2.4003	2.1754	1.0910	3.4806	3.8906	3.3165
C4	2.8748	2.4968	1.4824		1.4824	2.4968	1.2429	3.5077	2.2225	2.2225	3.5077	3.8882
C5	2.4067	2.7996	2.4801	1.4824		1.3802	2.4003	3.8906	3.4806	1.0910	2.1754	3.3165
C6	1.3774	2.3922	2.7996	2.4968	1.3802		3.6369	3.3515	3.8904	2.1443	1.0940	2.0757
O7	4.1177	3.6369	2.4003	1.2429	2.4003	3.6369		4.5648	2.6880	2.6880	4.5648	5.1311
H8	2.0986	1.0940	2.1754	3.5077	3.8906	3.3515	4.5648		2.5154	4.9806	4.1952	2.3578
H9	3.3896	2.1443	1.0910	2.2225	3.4806	3.8904	2.6880	2.5154		4.4048	4.9806	4.2117
H10	3.3896	3.8904	3.4806	2.2225	1.0910	2.1443	2.6880	4.9806	4.4048		2.5154	4.2117
H11	2.0986	3.3515	3.8906	3.5077	2.1754	1.0940	4.5648	4.1952	4.9806	2.5154		2.3578
H12	1.0134	2.0757	3.3165	3.8882	3.3165	2.0757	5.1311	2.3578	4.2117	4.2117	2.3578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.556	N1	C2	H8	115.763
N1	C6	C5	121.556	N1	C6	H11	115.763
C2	N1	C6	120.538	C2	N1	H12	119.731
C2	C3	C4	121.399	C2	C3	H9	119.933
C3	C2	H8	122.681	C3	C4	C5	113.552
C3	C4	O7	123.224	C4	C3	H9	118.668
C4	C5	C6	121.399	C4	C5	H10	118.668
C5	C4	O7	123.224	C5	C6	H11	122.681
C6	N1	H12	119.731	C6	C5	H10	119.933

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

using model chemistry: B1B95/CEP-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	0.152
2	C	-0.550
3	C	0.018
4	C	-0.459
5	C	0.018
6	C	-0.550
7	O	-0.118
8	H	0.249
9	H	0.325
10	H	0.325
11	H	0.249
12	H	0.342

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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