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	hartrees
Energy at 0K	-323.397004
Energy at 298.15K	-323.403508
Nuclear repulsion energy	274.227244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3699	3538	110.35
2	A₁	3252	3111	0.41
3	A₁	3230	3090	4.66
4	A₁	1745	1670	609.01
5	A₁	1693	1620	1.03
6	A₁	1437	1375	0.03
7	A₁	1203	1151	18.31
8	A₁	1028	984	11.74
9	A₁	1000	957	46.21
10	A₁	824	789	2.73
11	A₁	514	492	7.60
12	A₂	965	923	0.00
13	A₂	802	767	0.00
14	A₂	417	399	0.00
15	B₁	957	915	0.02
16	B₁	847	810	77.94
17	B₁	713	682	18.77
18	B₁	539	516	42.19
19	B₁	428	409	60.87
20	B₁	155	148	0.54
21	B₂	3251	3110	5.44
22	B₂	3230	3089	3.83
23	B₂	1639	1568	3.10
24	B₂	1563	1495	108.47
25	B₂	1422	1361	0.10
26	B₂	1271	1216	7.63
27	B₂	1257	1203	1.31
28	B₂	1085	1038	3.57
29	B₂	618	592	1.39
30	B₂	451	431	5.15

Atom	y (Å)	z (Å)
N1	0.000	-1.724
C2	1.187	-1.046
C3	1.223	0.307
C4	0.000	1.106
C5	-1.223	0.307
C6	-1.187	-1.046
O7	0.000	2.338
H8	2.079	-1.662
H9	2.173	0.826
H10	-2.173	0.826
H11	-2.079	-1.662
H12	0.000	-2.730

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3668	2.3707	2.8297	2.3707	1.3668	4.0624	2.0795	3.3504	3.3504	2.0795	1.0059
C2	1.3668		1.3538	2.4578	2.7641	2.3741	3.5870	1.0834	2.1163	3.8468	3.3232	2.0599
C3	2.3707	1.3538		1.4609	2.4462	2.7641	2.3713	2.1468	1.0827	3.4358	3.8442	3.2738
C4	2.8297	2.4578	1.4609		1.4609	2.4578	1.2327	3.4614	2.1912	2.1912	3.4614	3.8356
C5	2.3707	2.7641	2.4462	1.4609		1.3538	2.3713	3.8442	3.4358	1.0827	2.1468	3.2738
C6	1.3668	2.3741	2.7641	2.4578	1.3538		3.5870	3.3232	3.8468	2.1163	1.0834	2.0599
O7	4.0624	3.5870	2.3713	1.2327	2.3713	3.5870		4.5083	2.6478	2.6478	4.5083	5.0683
H8	2.0795	1.0834	2.1468	3.4614	3.8442	3.3232	4.5083		2.4899	4.9263	4.1571	2.3368
H9	3.3504	2.1163	1.0827	2.1912	3.4358	3.8468	2.6478	2.4899		4.3466	4.9263	4.1674
H10	3.3504	3.8468	3.4358	2.1912	1.0827	2.1163	2.6478	4.9263	4.3466		2.4899	4.1674
H11	2.0795	3.3232	3.8442	3.4614	2.1468	1.0834	4.5083	4.1571	4.9263	2.4899		2.3368
H12	1.0059	2.0599	3.2738	3.8356	3.2738	2.0599	5.0683	2.3368	4.1674	4.1674	2.3368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.243	N1	C2	H8	115.656
N1	C6	C5	121.243	N1	C6	H11	115.656
C2	N1	C6	120.567	C2	N1	H12	119.717
C2	C3	C4	121.623	C2	C3	H9	120.174
C3	C2	H8	123.102	C3	C4	C5	113.702
C3	C4	O7	123.149	C4	C3	H9	118.202
C4	C5	C6	121.623	C4	C5	H10	118.202
C5	C4	O7	123.149	C5	C6	H11	123.102
C6	N1	H12	119.717	C6	C5	H10	120.174

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

using model chemistry: B1B95/6-31+G**

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	-0.261
2	C	-0.345
3	C	0.404
4	C	-0.289
5	C	0.404
6	C	-0.345
7	O	-0.544
8	H	0.164
9	H	0.165
10	H	0.165
11	H	0.164
12	H	0.320

<r²>	178.445
(<r²>)^1/2	13.358

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

using model chemistry: B1B95/6-31+G**

States and conformations

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