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	hartrees
Energy at 0K	-323.620056
Energy at 298.15K	-323.626576
HF Energy	-323.620056
Nuclear repulsion energy	274.049412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3524	102.07
2	A'	3218	3107	0.41
3	A'	3217	3105	5.91
4	A'	3198	3087	4.46
5	A'	3197	3086	3.33
6	A'	1707	1648	531.81
7	A'	1665	1607	12.83
8	A'	1626	1570	7.00
9	A'	1527	1474	101.52
10	A'	1439	1389	0.01
11	A'	1416	1367	0.03
12	A'	1265	1221	10.66
13	A'	1250	1207	1.75
14	A'	1208	1167	17.62
15	A'	1076	1039	2.99
16	A'	1023	988	0.54
17	A'	1000	966	59.05
18	A'	811	783	4.60
19	A'	628	606	1.91
20	A'	525	507	8.25
21	A'	461	445	4.97
22	A"	946	914	0.00
23	A"	945	913	0.00
24	A"	842	813	76.32
25	A"	794	766	0.00
26	A"	707	682	19.56
27	A"	531	513	32.10
28	A"	426	411	60.40
29	A"	416	401	0.00
30	A"	155	149	0.62

Atom	x (Å)	y (Å)
N1	0.000	-1.727
C2	-1.190	-1.046
C3	-1.228	0.304
C4	0.000	1.114
C5	1.228	0.304
C6	1.190	-1.046
O7	-0.000	2.339
H8	-2.081	-1.661
H9	-2.176	0.825
H10	2.176	0.825
H11	2.081	-1.661
H12	0.000	-2.733

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3717	2.3741	2.8410	2.3741	1.3717	4.0657	2.0824	3.3537	3.3537	2.0824	1.0056
C2	1.3717		1.3509	2.4661	2.7702	2.3810	3.5877	1.0828	2.1144	3.8512	3.3293	2.0647
C3	2.3741	1.3509		1.4709	2.4565	2.7702	2.3761	2.1429	1.0811	3.4436	3.8494	3.2762
C4	2.8410	2.4661	1.4709		1.4709	2.4661	1.2247	3.4689	2.1949	2.1949	3.4689	3.8466
C5	2.3741	2.7702	2.4565	1.4709		1.3509	2.3761	3.8494	3.4436	1.0811	2.1429	3.2762
C6	1.3717	2.3810	2.7702	2.4661	1.3509		3.5877	3.3293	3.8512	2.1144	1.0828	2.0647
O7	4.0657	3.5877	2.3761	1.2247	2.3761	3.5877		4.5090	2.6505	2.6505	4.5090	5.0713
H8	2.0824	1.0828	2.1429	3.4689	3.8494	3.3293	4.5090		2.4880	4.9300	4.1628	2.3410
H9	3.3537	2.1144	1.0811	2.1949	3.4436	3.8512	2.6505	2.4880		4.3517	4.9300	4.1703
H10	3.3537	3.8512	3.4436	2.1949	1.0811	2.1144	2.6505	4.9300	4.3517		2.4880	4.1703
H11	2.0824	3.3293	3.8494	3.4689	2.1429	1.0828	4.5090	4.1628	4.9300	2.4880		2.3410
H12	1.0056	2.0647	3.2762	3.8466	3.2762	2.0647	5.0713	2.3410	4.1703	4.1703	2.3410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.383	N1	C2	H8	115.581
N1	C6	C5	121.383	N1	C6	H11	115.581
C2	N1	C6	120.436	C2	N1	H12	119.782
C2	C3	C4	121.781	C2	C3	H9	120.378
C3	C2	H8	123.036	C3	C4	C5	113.235
C3	C4	O7	123.383	C4	C3	H9	117.841
C4	C5	C6	121.781	C4	C5	H10	117.841
C5	C4	O7	123.383	C5	C6	H11	123.036
C6	N1	H12	119.782	C6	C5	H10	120.378

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

using model chemistry: B3LYP/TZVP

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	-0.198
2	C	-0.004
3	C	-0.188
4	C	0.142
5	C	-0.188
6	C	-0.004
7	O	-0.339
8	H	0.119
9	H	0.145
10	H	0.145
11	H	0.119
12	H	0.253

<r²>	178.757
(<r²>)^1/2	13.370

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

using model chemistry: B3LYP/TZVP

States and conformations

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