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	hartrees
Energy at 0K	-321.679615
Energy at 298.15K	-321.686505
HF Energy	-321.679615
Nuclear repulsion energy	276.754949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3905	3540	126.41
2	A₁	3373	3057	0.28
3	A₁	3350	3036	5.04
4	A₁	1887	1710	805.29
5	A₁	1820	1650	62.12
6	A₁	1557	1412	0.41
7	A₁	1293	1172	33.31
8	A₁	1101	998	5.07
9	A₁	1060	961	77.06
10	A₁	857	777	10.45
11	A₁	555	503	10.15
12	A₂	1098	996	0.00
13	A₂	885	802	0.00
14	A₂	460	417	0.00
15	B₁	1093	991	0.00
16	B₁	950	862	99.57
17	B₁	802	727	10.96
18	B₁	547	496	13.41
19	B₁	432	391	95.47
20	B₁	174	158	1.52
21	B₂	3372	3056	9.37
22	B₂	3349	3036	3.86
23	B₂	1767	1602	10.40
24	B₂	1658	1503	165.04
25	B₂	1540	1396	0.09
26	B₂	1364	1236	30.21
27	B₂	1331	1206	1.35
28	B₂	1150	1042	0.00
29	B₂	670	607	1.41
30	B₂	498	452	8.48

Atom	y (Å)	z (Å)
N1	0.000	-1.700
C2	1.179	-1.026
C3	1.224	0.304
C4	0.000	1.090
C5	-1.224	0.304
C6	-1.179	-1.026
O7	0.000	2.293
H8	2.060	-1.632
H9	2.165	0.814
H10	-2.165	0.814
H11	-2.060	-1.632
H12	0.000	-2.688

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3580	2.3486	2.7900	2.3486	1.3580	3.9937	2.0614	3.3180	3.3180	2.0614	0.9873
C2	1.3580		1.3307	2.4216	2.7460	2.3571	3.5221	1.0700	2.0875	3.8162	3.2951	2.0374
C3	2.3486	1.3307		1.4543	2.4477	2.7460	2.3355	2.1090	1.0702	3.4268	3.8124	3.2325
C4	2.7900	2.4216	1.4543		1.4543	2.4216	1.2037	3.4135	2.1823	2.1823	3.4135	3.7774
C5	2.3486	2.7460	2.4477	1.4543		1.3307	2.3355	3.8124	3.4268	1.0702	2.1090	3.2325
C6	1.3580	2.3571	2.7460	2.4216	1.3307		3.5221	3.2951	3.8162	2.0875	1.0700	2.0374
O7	3.9937	3.5221	2.3355	1.2037	2.3355	3.5221		4.4331	2.6219	2.6219	4.4331	4.9810
H8	2.0614	1.0700	2.1090	3.4135	3.8124	3.2951	4.4331		2.4482	4.8820	4.1206	2.3151
H9	3.3180	2.0875	1.0702	2.1823	3.4268	3.8162	2.6219	2.4482		4.3296	4.8820	4.1169
H10	3.3180	3.8162	3.4268	2.1823	1.0702	2.0875	2.6219	4.8820	4.3296		2.4482	4.1169
H11	2.0614	3.2951	3.8124	3.4135	2.1090	1.0700	4.4331	4.1206	4.8820	2.4482		2.3151
H12	0.9873	2.0374	3.2325	3.7774	3.2325	2.0374	4.9810	2.3151	4.1169	4.1169	2.3151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.738	N1	C2	H8	115.709
N1	C6	C5	121.738	N1	C6	H11	115.709
C2	N1	C6	120.427	C2	N1	H12	119.786
C2	C3	C4	120.742	C2	C3	H9	120.406
C3	C2	H8	122.554	C3	C4	C5	114.613
C3	C4	O7	122.693	C4	C3	H9	118.853
C4	C5	C6	120.742	C4	C5	H10	118.853
C5	C4	O7	122.693	C5	C6	H11	122.554
C6	N1	H12	119.786	C6	C5	H10	120.406

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

using model chemistry: HF/Def2TZVPP

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	-0.276
2	C	0.114
3	C	-0.197
4	C	0.354
5	C	-0.197
6	C	0.114
7	O	-0.499
8	H	0.098
9	H	0.100
10	H	0.100
11	H	0.098
12	H	0.192

<r²>	175.651
(<r²>)^1/2	13.253

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

using model chemistry: HF/Def2TZVPP

States and conformations

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