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	hartrees
Energy at 0K	-323.272946
Energy at 298.15K
HF Energy	-323.272946
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3097	14.24
2	A'	3124	3063	22.31
3	A'	3062	3002	38.82
4	A'	2978	2919	0.38
5	A'	1715	1681	238.95
6	A'	1643	1611	58.61
7	A'	1567	1536	33.82
8	A'	1411	1383	7.95
9	A'	1392	1365	19.98
10	A'	1383	1356	33.49
11	A'	1299	1274	9.55
12	A'	1215	1191	25.72
13	A'	1201	1178	21.02
14	A'	986	967	1.93
15	A'	961	942	16.85
16	A'	900	883	12.55
17	A'	750	735	4.84
18	A'	611	599	0.75
19	A'	480	471	3.19
20	A'	441	432	9.08
21	A"	3007	2948	1.01
22	A"	1165	1143	3.15
23	A"	979	960	0.44
24	A"	954	935	5.22
25	A"	824	808	0.53
26	A"	770	755	23.19
27	A"	516	506	1.93
28	A"	407	399	4.16
29	A"	233	229	0.27
30	A"	36i	35i	13.34

Atom	x (Å)	y (Å)	z (Å)
N1	0.100	-1.856	0.000
C2	-1.047	-1.261	0.000
C3	-1.272	0.226	0.000
C4	0.000	1.087	0.000
C5	1.255	0.327	0.000
C6	1.245	-1.034	0.000
O7	-0.055	2.315	0.000
H8	-1.937	-1.904	0.000
H9	-1.891	0.504	0.872
H10	2.189	0.889	0.000
H11	2.182	-1.596	0.000
H12	-1.891	0.504	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2920	2.4932	2.9440	2.4694	1.4090	4.1740	2.0374	3.2079	3.4491	2.0982	3.2079
C2	1.2920		1.5037	2.5701	2.7960	2.3029	3.7110	1.0979	2.1414	3.8845	3.2462	2.1414
C3	2.4932	1.5037		1.5355	2.5284	2.8147	2.4177	2.2311	1.1044	3.5233	3.9049	1.1044
C4	2.9440	2.5701	1.5355		1.4667	2.4594	1.2301	3.5625	2.1617	2.1975	3.4578	2.1617
C5	2.4694	2.7960	2.5284	1.4667		1.3616	2.3809	3.8937	3.2686	1.0900	2.1348	3.2686
C6	1.4090	2.3029	2.8147	2.4594	1.3616		3.5933	3.2983	3.5997	2.1426	1.0924	3.5997
O7	4.1740	3.7110	2.4177	1.2301	2.3809	3.5933		4.6195	2.7221	2.6586	4.5058	2.7221
H8	2.0374	1.0979	2.2311	3.5625	3.8937	3.2983	4.6195		2.5608	4.9817	4.1303	2.5608
H9	3.2079	2.1414	1.1044	2.1617	3.2686	3.5997	2.7221	2.5608		4.1890	4.6643	1.7430
H10	3.4491	3.8845	3.5233	2.1975	1.0900	2.1426	2.6586	4.9817	4.1890		2.4849	4.1890
H11	2.0982	3.2462	3.9049	3.4578	2.1348	1.0924	4.5058	4.1303	4.6643	2.4849		4.6643
H12	3.2079	2.1414	1.1044	2.1617	3.2686	3.5997	2.7221	2.5608	1.7430	4.1890	4.6643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.062	N1	C2	H8	116.684
N1	C6	C5	125.960	N1	C6	H11	113.274
C2	N1	C6	116.936	C2	C3	C4	115.441
C2	C3	H9	109.464	C2	C3	H12	109.464
C3	C2	H8	117.254	C3	C4	C5	114.857
C3	C4	O7	121.616	C4	C3	H9	108.791
C4	C3	H12	108.791	C4	C5	C6	120.745
C4	C5	H10	117.657	C5	C4	O7	123.527
C5	C6	H11	120.766	C6	C5	H10	121.598
H9	C3	H12	104.304

All results from a given calculation for C₅H₅NO (4(3H)-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	-0.363
2	C	0.085
3	C	-0.447
4	C	0.441
5	C	-0.164
6	C	0.004
7	O	-0.463
8	H	0.161
9	H	0.212
10	H	0.160
11	H	0.164
12	H	0.212

	x	y	z	Total
	-0.831	-1.548	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	10.217	0.111	0.000
y	0.111	11.181	0.000
z	0.000	0.000	4.260

<r²>	181.249
(<r²>)^1/2	13.463

All results from a given calculation for C5H5NO (4(3H)-Pryidinone)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (4(3H)-Pryidinone)