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	hartrees
Energy at 0K	-323.399955
Energy at 298.15K	-323.406495
Nuclear repulsion energy	274.926128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3545	101.97
2	A'	3239	3102	0.11
3	A'	3238	3101	7.11
4	A'	3215	3079	5.08
5	A'	3214	3078	4.90
6	A'	1767	1693	462.37
7	A'	1700	1628	13.59
8	A'	1639	1570	1.33
9	A'	1557	1491	100.46
10	A'	1434	1373	0.30
11	A'	1414	1354	0.01
12	A'	1263	1210	6.17
13	A'	1244	1191	3.68
14	A'	1198	1148	12.19
15	A'	1078	1033	3.21
16	A'	1025	982	14.08
17	A'	998	956	32.37
18	A'	819	784	2.44
19	A'	613	587	0.76
20	A'	511	489	7.63
21	A'	447	428	5.17
22	A"	973	932	0.60
23	A"	968	927	0.00
24	A"	870	833	54.14
25	A"	815	780	0.00
26	A"	734	703	13.18
27	A"	538	516	38.12
28	A"	435	416	52.37
29	A"	419	401	0.00
30	A"	162	155	0.65

Atom	x (Å)	y (Å)
N1	1.721	0.000
C2	1.044	-1.183
C3	-0.304	-1.219
C4	-1.110	0.000
C5	-0.304	1.219
C6	1.044	1.183
O7	-2.333	0.000
H8	1.661	-2.073
H9	-0.821	-2.170
H10	-0.821	2.170
H11	1.661	2.073
H12	2.724	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3632	2.3640	2.8307	2.3640	1.3632	4.0534	2.0736	3.3421	3.3421	2.0736	1.0034
C2	1.3632		1.3486	2.4572	2.7549	2.3663	3.5776	1.0828	2.1097	3.8367	3.3139	2.0552
C3	2.3640	1.3486		1.4613	2.4387	2.7549	2.3664	2.1427	1.0819	3.4284	3.8341	3.2649
C4	2.8307	2.4572	1.4613		1.4613	2.4572	1.2227	3.4603	2.1891	2.1891	3.4603	3.8341
C5	2.3640	2.7549	2.4387	1.4613		1.3486	2.3664	3.8341	3.4284	1.0819	2.1427	3.2649
C6	1.3632	2.3663	2.7549	2.4572	1.3486		3.5776	3.3139	3.8367	2.1097	1.0828	2.0552
O7	4.0534	3.5776	2.3664	1.2227	2.3664	3.5776		4.4994	2.6446	2.6446	4.4994	5.0568
H8	2.0736	1.0828	2.1427	3.4603	3.8341	3.3139	4.4994		2.4839	4.9153	4.1454	2.3295
H9	3.3421	2.1097	1.0819	2.1891	3.4284	3.8367	2.6446	2.4839		4.3400	4.9153	4.1566
H10	3.3421	3.8367	3.4284	2.1891	1.0819	2.1097	2.6446	4.9153	4.3400		2.4839	4.1566
H11	2.0736	3.3139	3.8341	3.4603	2.1427	1.0828	4.4994	4.1454	4.9153	2.4839		2.3295
H12	1.0034	2.0552	3.2649	3.8341	3.2649	2.0552	5.0568	2.3295	4.1566	4.1566	2.3295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.320	N1	C2	H8	115.460
N1	C6	C5	121.320	N1	C6	H11	115.460
C2	N1	C6	120.436	C2	N1	H12	119.782
C2	C3	C4	121.910	C2	C3	H9	120.055
C3	C2	H8	123.220	C3	C4	C5	113.106
C3	C4	O7	123.447	C4	C3	H9	118.036
C4	C5	C6	121.910	C4	C5	H10	118.036
C5	C4	O7	123.447	C5	C6	H11	123.220
C6	N1	H12	119.782	C6	C5	H10	120.055

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.367
2	C	0.049
3	C	-0.276
4	C	0.413
5	C	-0.276
6	C	0.049
7	O	-0.417
8	H	0.143
9	H	0.127
10	H	0.127
11	H	0.143
12	H	0.282

<r²>	176.814
(<r²>)^1/2	13.297

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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