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	hartrees
Energy at 0K	-321.750425
Energy at 298.15K	-321.756834
Nuclear repulsion energy	274.263211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3517	102.44
2	A'	3164	3104	0.43
3	A'	3163	3103	1.12
4	A'	3139	3081	2.62
5	A'	3138	3079	3.80
6	A'	1746	1714	370.85
7	A'	1673	1642	2.23
8	A'	1613	1583	0.00
9	A'	1541	1512	84.52
10	A'	1395	1369	0.17
11	A'	1381	1355	0.39
12	A'	1231	1208	0.12
13	A'	1221	1198	6.33
14	A'	1161	1139	8.36
15	A'	1052	1032	7.43
16	A'	1013	994	15.74
17	A'	981	963	19.78
18	A'	819	803	0.64
19	A'	609	598	1.04
20	A'	507	498	7.25
21	A'	437	429	4.88
22	A"	924	907	1.15
23	A"	921	904	0.00
24	A"	833	817	56.91
25	A"	773	759	0.00
26	A"	706	693	18.58
27	A"	536	526	58.82
28	A"	434	426	46.83
29	A"	410	402	0.00
30	A"	156	154	0.21

Atom	x (Å)	y (Å)
N1	-1.721	0.000
C2	-1.048	-1.185
C3	0.306	-1.217
C4	1.106	0.000
C5	0.306	1.217
C6	-1.048	1.185
O7	2.340	0.000
H8	-1.670	-2.086
H9	0.836	-2.173
H10	0.836	2.173
H11	-1.670	2.086
H12	-2.738	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3629	2.3647	2.8275	2.3647	1.3629	4.0616	2.0866	3.3563	3.3563	2.0866	1.0169
C2	1.3629		1.3551	2.4590	2.7574	2.3704	3.5898	1.0945	2.1280	3.8510	3.3297	2.0641
C3	2.3647	1.3551		1.4559	2.4331	2.7574	2.3699	2.1592	1.0936	3.4308	3.8487	3.2787
C4	2.8275	2.4590	1.4559		1.4559	2.4590	1.2341	3.4726	2.1897	2.1897	3.4726	3.8444
C5	2.3647	2.7574	2.4331	1.4559		1.3551	2.3699	3.8487	3.4308	1.0936	2.1592	3.2787
C6	1.3629	2.3704	2.7574	2.4590	1.3551		3.5898	3.3297	3.8510	2.1280	1.0945	2.0641
O7	4.0616	3.5898	2.3699	1.2341	2.3699	3.5898		4.5203	2.6426	2.6426	4.5203	5.0785
H8	2.0866	1.0945	2.1592	3.4726	3.8487	3.3297	4.5203		2.5080	4.9418	4.1719	2.3435
H9	3.3563	2.1280	1.0936	2.1897	3.4308	3.8510	2.6426	2.5080		4.3461	4.9418	4.1834
H10	3.3563	3.8510	3.4308	2.1897	1.0936	2.1280	2.6426	4.9418	4.3461		2.5080	4.1834
H11	2.0866	3.3297	3.8487	3.4726	2.1592	1.0945	4.5203	4.1719	4.9418	2.5080		2.3435
H12	1.0169	2.0641	3.2787	3.8444	3.2787	2.0641	5.0785	2.3435	4.1834	4.1834	2.3435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.916	N1	C2	H8	115.795
N1	C6	C5	120.916	N1	C6	H11	115.795
C2	N1	C6	120.819	C2	N1	H12	119.591
C2	C3	C4	121.997	C2	C3	H9	120.320
C3	C2	H8	123.289	C3	C4	C5	113.355
C3	C4	O7	123.322	C4	C3	H9	117.683
C4	C5	C6	121.997	C4	C5	H10	117.683
C5	C4	O7	123.322	C5	C6	H11	123.289
C6	N1	H12	119.591	C6	C5	H10	120.320

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

using model chemistry: LSDA/6-31G**

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	-0.500
2	C	0.065
3	C	-0.184
4	C	0.357
5	C	-0.184
6	C	0.065
7	O	-0.486
8	H	0.150
9	H	0.133
10	H	0.133
11	H	0.150
12	H	0.301

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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