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	hartrees
Energy at 0K	-317.579045
Energy at 298.15K	-317.584853
Nuclear repulsion energy	268.612594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3367	106.30
2	A'	3457	3095	1.76
3	A'	3454	3093	25.19
4	A'	3430	3072	21.89
5	A'	3428	3070	0.00
6	A'	1816	1626	161.59
7	A'	1743	1561	2.26
8	A'	1712	1533	0.61
9	A'	1592	1426	77.52
10	A'	1477	1322	4.55
11	A'	1424	1276	3.03
12	A'	1268	1136	0.00
13	A'	1237	1108	8.42
14	A'	1235	1106	1.40
15	A'	1095	981	5.13
16	A'	1047	937	13.07
17	A'	1001	896	5.46
18	A'	814	729	2.58
19	A'	618	554	0.44
20	A'	510	456	3.26
21	A'	434	388	1.42
22	A"	997	893	0.00
23	A"	984	881	0.46
24	A"	817	732	43.71
25	A"	796	713	0.00
26	A"	702	629	6.77
27	A"	492	441	30.66
28	A"	410	367	0.00
29	A"	359	322	84.36
30	A"	134	120	0.00

Atom	x (Å)	y (Å)
N1	1.758	0.000
C2	1.061	-1.217
C3	-0.298	-1.244
C4	-1.136	0.000
C5	-0.298	1.244
C6	1.061	1.217
O7	-2.403	0.000
H8	1.698	-2.115
H9	-0.811	-2.215
H10	-0.811	2.215
H11	1.698	2.115
H12	2.802	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4025	2.4030	2.8948	2.4030	1.4025	4.1609	2.1155	3.3919	3.3919	2.1155	1.0436
C2	1.4025		1.3589	2.5117	2.8106	2.4335	3.6709	1.1011	2.1210	3.9086	3.3918	2.1242
C3	2.4030	1.3589		1.5000	2.4873	2.8106	2.4447	2.1777	1.0981	3.4961	3.9066	3.3400
C4	2.8948	2.5117	1.5000		1.5000	2.5117	1.2661	3.5364	2.2384	2.2384	3.5364	3.9385
C5	2.4030	2.8106	2.4873	1.5000		1.3589	2.4447	3.9066	3.4961	1.0981	2.1777	3.3400
C6	1.4025	2.4335	2.8106	2.5117	1.3589		3.6709	3.3918	3.9086	2.1210	1.1011	2.1242
O7	4.1609	3.6709	2.4447	1.2661	2.4447	3.6709		4.6137	2.7273	2.7273	4.6137	5.2045
H8	2.1155	1.1011	2.1777	3.5364	3.9066	3.3918	4.6137		2.5109	5.0037	4.2293	2.3855
H9	3.3919	2.1210	1.0981	2.2384	3.4961	3.9086	2.7273	2.5109		4.4292	5.0037	4.2376
H10	3.3919	3.9086	3.4961	2.2384	1.0981	2.1210	2.7273	5.0037	4.4292		2.5109	4.2376
H11	2.1155	3.3918	3.9066	3.5364	2.1777	1.1011	4.6137	4.2293	5.0037	2.5109		2.3855
H12	1.0436	2.1242	3.3400	3.9385	3.3400	2.1242	5.2045	2.3855	4.2376	4.2376	2.3855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.960	N1	C2	H8	114.813
N1	C6	C5	120.960	N1	C6	H11	114.813
C2	N1	C6	120.349	C2	N1	H12	119.825
C2	C3	C4	122.858	C2	C3	H9	118.984
C3	C2	H8	124.227	C3	C4	C5	112.014
C3	C4	O7	123.993	C4	C3	H9	118.157
C4	C5	C6	122.858	C4	C5	H10	118.157
C5	C4	O7	123.993	C5	C6	H11	124.227
C6	N1	H12	119.825	C6	C5	H10	118.984

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

using model chemistry: LSDA/STO-3G

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	-0.251
2	C	-0.025
3	C	-0.131
4	C	0.087
5	C	-0.131
6	C	-0.025
7	O	-0.204
8	H	0.111
9	H	0.106
10	H	0.106
11	H	0.111
12	H	0.245

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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