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	hartrees
Energy at 0K	-323.507637
Energy at 298.15K	-323.514283
HF Energy	-323.507637
Nuclear repulsion energy	275.105368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3702	3540	102.91
2	A₁	3245	3103	0.02
3	A₁	3215	3074	4.21
4	A₁	1764	1686	579.76
5	A₁	1706	1631	7.56
6	A₁	1450	1386	0.23
7	A₁	1214	1161	17.90
8	A₁	1036	991	2.58
9	A₁	1012	967	56.84
10	A₁	820	784	5.85
11	A₁	527	503	8.11
12	A₂	996	952	0.00
13	A₂	816	780	0.00
14	A₂	432	413	0.00
15	B₁	992	948	0.01
16	B₁	878	839	69.47
17	B₁	738	706	17.87
18	B₁	546	522	35.97
19	B₁	441	422	58.52
20	B₁	161	154	0.70
21	B₂	3244	3101	4.35
22	B₂	3215	3073	3.91
23	B₂	1651	1578	2.76
24	B₂	1566	1497	114.73
25	B₂	1429	1366	0.00
26	B₂	1275	1219	11.43
27	B₂	1264	1209	0.80
28	B₂	1094	1046	2.57
29	B₂	629	602	1.28
30	B₂	462	442	5.19

Atom	y (Å)	z (Å)
N1	0.000	-1.714
C2	1.185	-1.039
C3	1.222	0.305
C4	0.000	1.100
C5	-1.222	0.305
C6	-1.185	-1.039
O7	0.000	2.324
H8	2.074	-1.652
H9	2.170	0.821
H10	-2.170	0.821
H11	-2.074	-1.652
H12	0.000	-2.716

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3637	2.3599	2.8141	2.3599	1.3637	4.0380	2.0750	3.3370	3.3370	2.0750	1.0020
C2	1.3637		1.3446	2.4455	2.7567	2.3700	3.5658	1.0800	2.1048	3.8363	3.3162	2.0533
C3	2.3599	1.3446		1.4578	2.4438	2.7567	2.3600	2.1346	1.0796	3.4312	3.8332	3.2587
C4	2.8141	2.4455	1.4578		1.4578	2.4455	1.2239	3.4463	2.1882	2.1882	3.4463	3.8161
C5	2.3599	2.7567	2.4438	1.4578		1.3446	2.3600	3.8332	3.4312	1.0796	2.1346	3.2587
C6	1.3637	2.3700	2.7567	2.4455	1.3446		3.5658	3.3162	3.8363	2.1048	1.0800	2.0533
O7	4.0380	3.5658	2.3600	1.2239	2.3600	3.5658		4.4846	2.6400	2.6400	4.4846	5.0400
H8	2.0750	1.0800	2.1346	3.4463	3.8332	3.3162	4.4846		2.4748	4.9122	4.1481	2.3310
H9	3.3370	2.1048	1.0796	2.1882	3.4312	3.8363	2.6400	2.4748		4.3406	4.9122	4.1496
H10	3.3370	3.8363	3.4312	2.1882	1.0796	2.1048	2.6400	4.9122	4.3406		2.4748	4.1496
H11	2.0750	3.3162	3.8332	3.4463	2.1346	1.0800	4.4846	4.1481	4.9122	2.4748		2.3310
H12	1.0020	2.0533	3.2587	3.8161	3.2587	2.0533	5.0400	2.3310	4.1496	4.1496	2.3310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.236	N1	C2	H8	115.750
N1	C6	C5	121.236	N1	C6	H11	115.750
C2	N1	C6	120.675	C2	N1	H12	119.663
C2	C3	C4	121.482	C2	C3	H9	120.114
C3	C2	H8	123.014	C3	C4	C5	113.891
C3	C4	O7	123.055	C4	C3	H9	118.405
C4	C5	C6	121.482	C4	C5	H10	118.405
C5	C4	O7	123.055	C5	C6	H11	123.014
C6	N1	H12	119.663	C6	C5	H10	120.114

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

using model chemistry: wB97X-D/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	-0.001
2	C	-0.073
3	C	-0.178
4	C	0.203
5	C	-0.178
6	C	-0.073
7	O	-0.362
8	H	0.122
9	H	0.137
10	H	0.137
11	H	0.122
12	H	0.145

<r²>	177.055
(<r²>)^1/2	13.306

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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