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	hartrees
Energy at 0K	-321.641732
Energy at 298.15K	-321.648364
Nuclear repulsion energy	274.521414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3055	7.32
2	A'	3337	3032	8.69
3	A'	3270	2972	25.33
4	A'	3172	2882	0.57
5	A'	1960	1781	490.33
6	A'	1869	1698	109.81
7	A'	1773	1611	78.66
8	A'	1547	1405	16.03
9	A'	1530	1390	37.12
10	A'	1517	1379	11.65
11	A'	1462	1329	10.77
12	A'	1342	1219	38.64
13	A'	1307	1188	23.39
14	A'	1070	972	7.13
15	A'	1053	957	29.54
16	A'	985	895	12.87
17	A'	810	736	3.09
18	A'	667	606	3.19
19	A'	522	474	4.45
20	A'	494	449	15.80
21	A"	3203	2910	1.65
22	A"	1308	1188	3.85
23	A"	1146	1042	0.17
24	A"	1110	1008	4.63
25	A"	920	836	0.02
26	A"	898	816	38.22
27	A"	592	538	0.00
28	A"	482	438	12.46
29	A"	293	266	1.44
30	A"	64	58	14.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.816	0.000
C2	-1.035	-1.245	0.000
C3	-1.262	0.235	0.000
C4	0.000	1.073	0.000
C5	1.255	0.315	0.000
C6	1.232	-1.012	0.000
O7	-0.051	2.261	0.000
H8	-1.913	-1.871	0.000
H9	-1.858	0.507	0.865
H10	2.176	0.863	0.000
H11	2.147	-1.573	0.000
H12	-1.858	0.507	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2535	2.4516	2.8906	2.4336	1.4042	4.0791	1.9955	3.1479	3.4013	2.0796	3.1479
C2	1.2535		1.4971	2.5387	2.7710	2.2786	3.6410	1.0792	2.1209	3.8412	3.1979	2.1209
C3	2.4516	1.4971		1.5149	2.5182	2.7877	2.3600	2.2045	1.0858	3.4951	3.8577	1.0858
C4	2.8906	2.5387	1.5149		1.4663	2.4215	1.1885	3.5116	2.1262	2.1866	3.4070	2.1262
C5	2.4336	2.7710	2.5182	1.4663		1.3271	2.3433	3.8500	3.2369	1.0717	2.0877	3.2369
C6	1.4042	2.2786	2.7877	2.4215	1.3271		3.5148	3.2609	3.5502	2.0991	1.0729	3.5502
O7	4.0791	3.6410	2.3600	1.1885	2.3433	3.5148		4.5321	2.6620	2.6298	4.4185	2.6620
H8	1.9955	1.0792	2.2045	3.5116	3.8500	3.2609	4.5321		2.5318	4.9198	4.0710	2.5318
H9	3.1479	2.1209	1.0858	2.1262	3.2369	3.5502	2.6620	2.5318		4.1415	4.5947	1.7309
H10	3.4013	3.8412	3.4951	2.1866	1.0717	2.0991	2.6298	4.9198	4.1415		2.4357	4.1415
H11	2.0796	3.1979	3.8577	3.4070	2.0877	1.0729	4.4185	4.0710	4.5947	2.4357		4.5947
H12	3.1479	2.1209	1.0858	2.1262	3.2369	3.5502	2.6620	2.5318	1.7309	4.1415	4.5947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.833	N1	C2	H8	117.428
N1	C6	C5	125.973	N1	C6	H11	113.508
C2	N1	C6	117.924	C2	C3	C4	114.883
C2	C3	H9	109.366	C2	C3	H12	109.366
C3	C2	H8	116.739	C3	C4	C5	115.273
C3	C4	O7	121.136	C4	C3	H9	108.561
C4	C3	H12	108.561	C4	C5	C6	120.114
C4	C5	H10	118.146	C5	C4	O7	123.591
C5	C6	H11	120.519	C6	C5	H10	121.739
H9	C3	H12	105.702

All results from a given calculation for C₅H₅NO (4(3H)-Pryidinone)

using model chemistry: HF/6-311+G(3df,2p)

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	-1.225
2	C	0.204
3	C	0.276
4	C	0.526
5	C	0.256
6	C	0.178
7	O	-0.901
8	H	0.127
9	H	0.149
10	H	0.129
11	H	0.132
12	H	0.149

	x	y	z	Total
	-1.044	-1.976	0.000	2.235
CHELPG
AIM
ESP

	x	y	z
x	10.145	-0.004	0.000
y	-0.004	11.628	0.000
z	0.000	0.000	6.150

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (4(3H)-Pryidinone)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₅NO (4(3H)-Pryidinone)