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	hartrees
Energy at 0K	-321.781953
Energy at 298.15K	-321.788426
Nuclear repulsion energy	274.052914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3515	107.79
2	A'	3153	3117	1.10
3	A'	3152	3116	0.61
4	A'	3133	3098	1.50
5	A'	3133	3098	1.71
6	A'	1702	1683	474.23
7	A'	1650	1631	18.79
8	A'	1597	1579	0.04
9	A'	1536	1519	73.91
10	A'	1379	1364	0.02
11	A'	1378	1362	0.12
12	A'	1222	1209	1.93
13	A'	1217	1204	2.53
14	A'	1147	1134	9.78
15	A'	1044	1033	6.39
16	A'	1009	997	20.13
17	A'	978	967	22.46
18	A'	820	811	1.03
19	A'	608	601	1.08
20	A'	505	499	7.73
21	A'	437	432	4.42
22	A"	928	918	0.00
23	A"	923	912	1.19
24	A"	838	828	54.20
25	A"	776	767	0.00
26	A"	707	699	25.40
27	A"	573	566	57.79
28	A"	446	441	31.91
29	A"	411	407	0.00
30	A"	148	146	0.36

Atom	x (Å)	y (Å)
N1	-1.721	0.000
C2	-1.050	-1.185
C3	0.309	-1.218
C4	1.103	0.000
C5	0.309	1.218
C6	-1.050	1.185
O7	2.340	0.000
H8	-1.673	-2.090
H9	0.841	-2.179
H10	0.841	2.179
H11	-1.673	2.090
H12	-2.740	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3624	2.3668	2.8241	2.3668	1.3624	4.0612	2.0907	3.3632	3.3632	2.0907	1.0188
C2	1.3624		1.3585	2.4576	2.7604	2.3710	3.5912	1.0988	2.1357	3.8591	3.3345	2.0644
C3	2.3668	1.3585		1.4540	2.4354	2.7604	2.3687	2.1654	1.0987	3.4379	3.8561	3.2825
C4	2.8241	2.4576	1.4540		1.4540	2.4576	1.2371	3.4753	2.1945	2.1945	3.4753	3.8428
C5	2.3668	2.7604	2.4354	1.4540		1.3585	2.3687	3.8561	3.4379	1.0987	2.1654	3.2825
C6	1.3624	2.3710	2.7604	2.4576	1.3585		3.5912	3.3345	3.8591	2.1357	1.0988	2.0644
O7	4.0612	3.5912	2.3687	1.2371	2.3687	3.5912		4.5252	2.6448	2.6448	4.5252	5.0800
H8	2.0907	1.0988	2.1654	3.4753	3.8561	3.3345	4.5252		2.5159	4.9544	4.1803	2.3465
H9	3.3632	2.1357	1.0987	2.1945	3.4379	3.8591	2.6448	2.5159		4.3575	4.9544	4.1915
H10	3.3632	3.8591	3.4379	2.1945	1.0987	2.1357	2.6448	4.9544	4.3575		2.5159	4.1915
H11	2.0907	3.3345	3.8561	3.4753	2.1654	1.0988	4.5252	4.1803	4.9544	2.5159		2.3465
H12	1.0188	2.0644	3.2825	3.8428	3.2825	2.0644	5.0800	2.3465	4.1915	4.1915	2.3465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.882	N1	C2	H8	115.893
N1	C6	C5	120.882	N1	C6	H11	115.893
C2	N1	C6	120.953	C2	N1	H12	119.523
C2	C3	C4	121.767	C2	C3	H9	120.348
C3	C2	H8	123.224	C3	C4	C5	113.748
C3	C4	O7	123.126	C4	C3	H9	117.885
C4	C5	C6	121.767	C4	C5	H10	117.885
C5	C4	O7	123.126	C5	C6	H11	123.224
C6	N1	H12	119.523	C6	C5	H10	120.348

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

using model chemistry: LSDA/aug-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	0.103
2	C	0.129
3	C	1.419
4	C	-0.241
5	C	1.419
6	C	0.129
7	O	-0.469
8	H	-0.587
9	H	-0.643
10	H	-0.643
11	H	-0.587
12	H	-0.030

	x	y	z
x	14.498	0.001	0.000
y	0.001	11.607	0.000
z	0.000	0.000	6.460

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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