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	hartrees
Energy at 0K	-321.832545
Energy at 298.15K	-321.839005
Nuclear repulsion energy	274.975324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3522	111.19
2	A'	3142	3103	0.55
3	A'	3141	3102	0.76
4	A'	3120	3081	2.37
5	A'	3119	3080	2.46
6	A'	1724	1702	410.33
7	A'	1659	1639	0.25
8	A'	1599	1580	0.71
9	A'	1530	1511	87.96
10	A'	1386	1369	0.42
11	A'	1373	1356	0.05
12	A'	1227	1212	0.71
13	A'	1214	1199	3.74
14	A'	1156	1142	10.00
15	A'	1048	1035	10.18
16	A'	1009	997	17.80
17	A'	986	974	22.56
18	A'	815	805	0.96
19	A'	611	604	1.40
20	A'	511	504	7.27
21	A'	441	435	4.90
22	A"	933	921	0.00
23	A"	932	920	2.20
24	A"	841	831	63.04
25	A"	774	765	0.00
26	A"	709	700	24.88
27	A"	549	543	60.88
28	A"	441	435	45.97
29	A"	411	406	0.00
30	A"	150	148	0.12

Atom	x (Å)	y (Å)
N1	-1.718	0.000
C2	-1.045	-1.182
C3	0.305	-1.213
C4	1.105	0.000
C5	0.305	1.213
C6	-1.045	1.182
O7	2.333	0.000
H8	-1.664	-2.083
H9	0.837	-2.167
H10	0.837	2.167
H11	-1.664	2.083
H12	-2.734	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3602	2.3589	2.8225	2.3589	1.3602	4.0504	2.0837	3.3501	3.3501	2.0837	1.0160
C2	1.3602		1.3506	2.4535	2.7500	2.3645	3.5787	1.0928	2.1241	3.8421	3.3233	2.0614
C3	2.3589	1.3506		1.4532	2.4269	2.7500	2.3629	2.1525	1.0921	3.4224	3.8397	3.2722
C4	2.8225	2.4535	1.4532		1.4532	2.4535	1.2279	3.4647	2.1840	2.1840	3.4647	3.8385
C5	2.3589	2.7500	2.4269	1.4532		1.3506	2.3629	3.8397	3.4224	1.0921	2.1525	3.2722
C6	1.3602	2.3645	2.7500	2.4535	1.3506		3.5787	3.3233	3.8421	2.1241	1.0928	2.0614
O7	4.0504	3.5787	2.3629	1.2279	2.3629	3.5787		4.5068	2.6336	2.6336	4.5068	5.0664
H8	2.0837	1.0928	2.1525	3.4647	3.8397	3.3233	4.5068		2.5020	4.9314	4.1660	2.3417
H9	3.3501	2.1241	1.0921	2.1840	3.4224	3.8421	2.6336	2.5020		4.3349	4.9314	4.1768
H10	3.3501	3.8421	3.4224	2.1840	1.0921	2.1241	2.6336	4.9314	4.3349		2.5020	4.1768
H11	2.0837	3.3233	3.8397	3.4647	2.1525	1.0928	4.5068	4.1660	4.9314	2.5020		2.3417
H12	1.0160	2.0614	3.2722	3.8385	3.2722	2.0614	5.0664	2.3417	4.1768	4.1768	2.3417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.961	N1	C2	H8	115.874
N1	C6	C5	120.961	N1	C6	H11	115.874
C2	N1	C6	120.725	C2	N1	H12	119.637
C2	C3	C4	122.060	C2	C3	H9	120.448
C3	C2	H8	123.165	C3	C4	C5	113.233
C3	C4	O7	123.383	C4	C3	H9	117.492
C4	C5	C6	122.060	C4	C5	H10	117.492
C5	C4	O7	123.383	C5	C6	H11	123.165
C6	N1	H12	119.637	C6	C5	H10	120.448

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

using model chemistry: LSDA/6-311G**

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	-0.400
2	C	0.141
3	C	-0.322
4	C	0.237
5	C	-0.322
6	C	0.141
7	O	-0.325
8	H	0.152
9	H	0.144
10	H	0.144
11	H	0.152
12	H	0.257

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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