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	hartrees
Energy at 0K	-323.423987
Energy at 298.15K	-323.430426
HF Energy	-323.423987
Nuclear repulsion energy	273.306615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3602	3546	80.27
2	A₁	3162	3113	0.64
3	A₁	3141	3093	8.84
4	A₁	1654	1629	417.29
5	A₁	1611	1587	85.27
6	A₁	1402	1381	0.76
7	A₁	1178	1160	14.11
8	A₁	1001	986	0.35
9	A₁	981	966	48.52
10	A₁	797	784	4.14
11	A₁	513	505	7.95
12	A₂	941	926	0.00
13	A₂	782	770	0.00
14	A₂	410	404	0.00
15	B₁	936	922	0.22
16	B₁	836	823	57.47
17	B₁	706	695	21.75
18	B₁	529	521	34.44
19	B₁	422	416	47.52
20	B₁	148	146	0.51
21	B₂	3160	3112	11.97
22	B₂	3140	3092	3.87
23	B₂	1583	1559	5.53
24	B₂	1490	1467	72.26
25	B₂	1380	1359	0.01
26	B₂	1234	1216	6.88
27	B₂	1221	1202	2.76
28	B₂	1051	1035	2.85
29	B₂	612	603	1.56
30	B₂	447	440	3.98

Atom	y (Å)	z (Å)
N1	0.000	-1.728
C2	1.193	-1.050
C3	1.227	0.307
C4	0.000	1.109
C5	-1.227	0.307
C6	-1.193	-1.050
O7	0.000	2.348
H8	2.084	-1.670
H9	2.179	0.826
H10	-2.179	0.826
H11	-2.084	-1.670
H12	0.000	-2.735

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3727	2.3765	2.8378	2.3765	1.3727	4.0760	2.0847	3.3572	3.3572	2.0847	1.0065
C2	1.3727		1.3576	2.4673	2.7745	2.3867	3.6011	1.0848	2.1190	3.8587	3.3352	2.0646
C3	2.3765	1.3576		1.4656	2.4531	2.7745	2.3807	2.1547	1.0842	3.4445	3.8557	3.2800
C4	2.8378	2.4673	1.4656		1.4656	2.4673	1.2382	3.4735	2.1970	2.1970	3.4735	3.8443
C5	2.3765	2.7745	2.4531	1.4656		1.3576	2.3807	3.8557	3.4445	1.0842	2.1547	3.2800
C6	1.3727	2.3867	2.7745	2.4673	1.3576		3.6011	3.3352	3.8587	2.1190	1.0848	2.0646
O7	4.0760	3.6011	2.3807	1.2382	2.3807	3.6011		4.5255	2.6574	2.6574	4.5255	5.0825
H8	2.0847	1.0848	2.1547	3.4735	3.8557	3.3352	4.5255		2.4973	4.9393	4.1677	2.3403
H9	3.3572	2.1190	1.0842	2.1970	3.4445	3.8587	2.6574	2.4973		4.3572	4.9393	4.1744
H10	3.3572	3.8587	3.4445	2.1970	1.0842	2.1190	2.6574	4.9393	4.3572		2.4973	4.1744
H11	2.0847	3.3352	3.8557	3.4735	2.1547	1.0848	4.5255	4.1677	4.9393	2.4973		2.3403
H12	1.0065	2.0646	3.2800	3.8443	3.2800	2.0646	5.0825	2.3403	4.1744	4.1744	2.3403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.018	N1	C2	H8	115.556
N1	C6	C5	121.018	N1	C6	H11	115.556
C2	N1	C6	120.768	C2	N1	H12	119.616
C2	C3	C4	121.787	C2	C3	H9	119.986
C3	C2	H8	123.426	C3	C4	C5	113.623
C3	C4	O7	123.189	C4	C3	H9	118.227
C4	C5	C6	121.787	C4	C5	H10	118.227
C5	C4	O7	123.189	C5	C6	H11	123.426
C6	N1	H12	119.616	C6	C5	H10	119.986

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

using model chemistry: B97D3/aug-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	0.106
2	C	-0.341
3	C	-0.203
4	C	0.588
5	C	-0.203
6	C	-0.341
7	O	-0.888
8	H	0.468
9	H	0.195
10	H	0.195
11	H	0.468
12	H	-0.044

<r²>	179.581
(<r²>)^1/2	13.401

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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