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	hartrees
Energy at 0K	-323.419217
Energy at 298.15K	-323.425820
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3541	105.62
2	A'	3252	3115	0.59
3	A'	3251	3114	5.48
4	A'	3232	3096	2.01
5	A'	3231	3095	3.56
6	A'	1741	1667	601.71
7	A'	1694	1623	11.32
8	A'	1641	1572	2.52
9	A'	1570	1504	96.81
10	A'	1432	1372	0.08
11	A'	1425	1365	0.00
12	A'	1267	1214	8.50
13	A'	1254	1201	0.24
14	A'	1195	1145	16.68
15	A'	1083	1038	2.60
16	A'	1029	986	14.42
17	A'	1000	958	42.11
18	A'	828	793	2.89
19	A'	618	592	0.92
20	A'	514	492	8.10
21	A'	449	431	5.26
22	A"	975	934	0.00
23	A"	967	926	0.13
24	A"	867	830	63.71
25	A"	811	777	0.00
26	A"	729	698	21.33
27	A"	563	539	45.94
28	A"	447	429	42.98
29	A"	422	404	0.00
30	A"	159	153	0.67

Atom	x (Å)	y (Å)
N1	1.722	0.000
C2	1.046	-1.186
C3	-0.307	-1.222
C4	-1.105	0.000
C5	-0.307	1.222
C6	1.046	1.186
O7	-2.336	0.000
H8	1.663	-2.080
H9	-0.826	-2.176
H10	-0.826	2.176
H11	1.663	2.080
H12	2.727	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3647	2.3685	2.8271	2.3685	1.3647	4.0572	2.0811	3.3506	3.3506	2.0811	1.0055
C2	1.3647		1.3537	2.4565	2.7618	2.3712	3.5833	1.0867	2.1178	3.8480	3.3236	2.0573
C3	2.3685	1.3537		1.4596	2.4439	2.7618	2.3680	2.1488	1.0863	3.4378	3.8452	3.2712
C4	2.8271	2.4565	1.4596		1.4596	2.4565	1.2301	3.4627	2.1944	2.1944	3.4627	3.8327
C5	2.3685	2.7618	2.4439	1.4596		1.3537	2.3680	3.8452	3.4378	1.0863	2.1488	3.2712
C6	1.3647	2.3712	2.7618	2.4565	1.3537		3.5833	3.3236	3.8480	2.1178	1.0867	2.0573
O7	4.0572	3.5833	2.3680	1.2301	2.3680	3.5833		4.5071	2.6488	2.6488	4.5071	5.0627
H8	2.0811	1.0867	2.1488	3.4627	3.8452	3.3236	4.5071		2.4904	4.9308	4.1605	2.3368
H9	3.3506	2.1178	1.0863	2.1944	3.4378	3.8480	2.6488	2.4904		4.3529	4.9308	4.1666
H10	3.3506	3.8480	3.4378	2.1944	1.0863	2.1178	2.6488	4.9308	4.3529		2.4904	4.1666
H11	2.0811	3.3236	3.8452	3.4627	2.1488	1.0867	4.5071	4.1605	4.9308	2.4904		2.3368
H12	1.0055	2.0573	3.2712	3.8327	3.2712	2.0573	5.0627	2.3368	4.1666	4.1666	2.3368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.219	N1	C2	H8	115.737
N1	C6	C5	121.219	N1	C6	H11	115.737
C2	N1	C6	120.639	C2	N1	H12	119.680
C2	C3	C4	121.616	C2	C3	H9	120.053
C3	C2	H8	123.044	C3	C4	C5	113.691
C3	C4	O7	123.155	C4	C3	H9	118.331
C4	C5	C6	121.616	C4	C5	H10	118.331
C5	C4	O7	123.155	C5	C6	H11	123.044
C6	N1	H12	119.680	C6	C5	H10	120.053

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.141
2	C	0.372
3	C	1.363
4	C	-0.124
5	C	1.363
6	C	0.372
7	O	-0.621
8	H	-0.587
9	H	-0.656
10	H	-0.656
11	H	-0.587
12	H	-0.098

<r²>	178.198
(<r²>)^1/2	13.349

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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