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	hartrees
Energy at 0K	-323.297355
Energy at 298.15K	-323.303669
HF Energy	-323.297355
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3587	3517	67.77
2	A₁	3176	3114	0.39
3	A₁	3154	3092	13.25
4	A₁	1696	1662	381.37
5	A₁	1641	1609	3.08
6	A₁	1414	1386	0.08
7	A₁	1189	1165	10.94
8	A₁	1004	984	1.35
9	A₁	983	964	38.97
10	A₁	798	783	2.25
11	A₁	510	500	7.29
12	A₂	918	900	0.00
13	A₂	772	757	0.00
14	A₂	405	397	0.00
15	B₁	921	903	0.78
16	B₁	828	811	61.44
17	B₁	699	685	17.08
18	B₁	498	489	26.59
19	B₁	393	386	75.97
20	B₁	156	153	0.50
21	B₂	3174	3112	22.20
22	B₂	3153	3092	7.02
23	B₂	1599	1568	5.70
24	B₂	1512	1483	78.76
25	B₂	1388	1360	0.01
26	B₂	1248	1223	6.35
27	B₂	1225	1201	4.91
28	B₂	1057	1036	4.34
29	B₂	611	599	1.39
30	B₂	444	435	4.72

Atom	y (Å)	z (Å)
N1	0.000	-1.736
C2	1.199	-1.055
C3	1.231	0.308
C4	0.000	1.117
C5	-1.231	0.308
C6	-1.199	-1.055
O7	0.000	2.358
H8	2.091	-1.680
H9	2.186	0.830
H10	-2.186	0.830
H11	-2.091	-1.680
H12	0.000	-2.747

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3784	2.3857	2.8523	2.3857	1.3784	4.0938	2.0915	3.3708	3.3708	2.0915	1.0114
C2	1.3784		1.3635	2.4806	2.7857	2.3974	3.6175	1.0894	2.1281	3.8743	3.3483	2.0736
C3	2.3857	1.3635		1.4727	2.4616	2.7857	2.3912	2.1663	1.0887	3.4565	3.8712	3.2937
C4	2.8523	2.4806	1.4727		1.4727	2.4806	1.2415	3.4920	2.2048	2.2048	3.4920	3.8638
C5	2.3857	2.7857	2.4616	1.4727		1.3635	2.3912	3.8712	3.4565	1.0887	2.1663	3.2937
C6	1.3784	2.3974	2.7857	2.4806	1.3635		3.6175	3.3483	3.8743	2.1281	1.0894	2.0736
O7	4.0938	3.6175	2.3912	1.2415	2.3912	3.6175		4.5476	2.6672	2.6672	4.5476	5.1052
H8	2.0915	1.0894	2.1663	3.4920	3.8712	3.3483	4.5476		2.5122	4.9592	4.1815	2.3472
H9	3.3708	2.1281	1.0887	2.2048	3.4565	3.8743	2.6672	2.5122		4.3722	4.9592	4.1923
H10	3.3708	3.8743	3.4565	2.2048	1.0887	2.1281	2.6672	4.9592	4.3722		2.5122	4.1923
H11	2.0915	3.3483	3.8712	3.4920	2.1663	1.0894	4.5476	4.1815	4.9592	2.5122		2.3472
H12	1.0114	2.0736	3.2937	3.8638	3.2937	2.0736	5.1052	2.3472	4.1923	4.1923	2.3472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.931	N1	C2	H8	115.535
N1	C6	C5	120.931	N1	C6	H11	115.535
C2	N1	C6	120.840	C2	N1	H12	119.580
C2	C3	C4	121.931	C2	C3	H9	119.994
C3	C2	H8	123.535	C3	C4	C5	113.437
C3	C4	O7	123.281	C4	C3	H9	118.075
C4	C5	C6	121.931	C4	C5	H10	118.075
C5	C4	O7	123.281	C5	C6	H11	123.535
C6	N1	H12	119.580	C6	C5	H10	119.994

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

using model chemistry: B97D3/6-31G*

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	-0.571
2	C	0.074
3	C	-0.232
4	C	0.440
5	C	-0.232
6	C	0.074
7	O	-0.531
8	H	0.166
9	H	0.153
10	H	0.153
11	H	0.166
12	H	0.342

<r²>	180.007
(<r²>)^1/2	13.417

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

using model chemistry: B97D3/6-31G*

States and conformations

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