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	hartrees
Energy at 0K	-323.422838
Energy at 298.15K	-323.429215
Nuclear repulsion energy	272.712250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3079	5.39
2	A'	3164	3038	10.45
3	A'	3126	3001	23.92
4	A'	3020	2900	5.01
5	A'	1788	1716	248.85
6	A'	1728	1659	19.79
7	A'	1693	1625	11.67
8	A'	1421	1364	6.13
9	A'	1412	1356	29.41
10	A'	1372	1318	2.76
11	A'	1339	1286	4.80
12	A'	1280	1229	9.98
13	A'	1159	1113	2.80
14	A'	1031	990	13.17
15	A'	968	929	16.11
16	A'	899	863	7.40
17	A'	774	743	6.40
18	A'	568	546	4.51
19	A'	516	496	8.09
20	A'	437	419	20.01
21	A"	3035	2914	3.41
22	A"	1240	1191	0.11
23	A"	1032	991	1.83
24	A"	986	946	21.91
25	A"	933	895	0.00
26	A"	810	778	23.84
27	A"	584	560	11.01
28	A"	373	358	12.09
29	A"	314	301	9.03
30	A"	112	107	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	-1.270	-1.033	0.000
C2	-1.229	0.236	0.000
C3	0.000	1.085	0.000
C4	1.263	0.350	0.000
C5	1.242	-0.985	0.000
C6	-0.026	-1.758	0.000
O7	-0.086	2.296	0.000
H8	-2.168	0.790	0.000
H9	2.180	0.926	0.000
H10	2.166	-1.556	0.000
H11	-0.046	-2.437	0.863
H12	-0.046	-2.437	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2693	2.4698	2.8864	2.5126	1.4402	3.5335	2.0321	3.9681	3.4757	2.0525	2.0525
C2	1.2693		1.4942	2.4950	2.7562	2.3285	2.3562	1.0902	3.4788	3.8389	3.0472	3.0472
C3	2.4698	1.4942		1.4613	2.4143	2.8430	1.2142	2.1879	2.1862	3.4158	3.6263	3.6263
C4	2.8864	2.4950	1.4613		1.3357	2.4708	2.3682	3.4591	1.0831	2.1094	3.1978	3.1978
C5	2.5126	2.7562	2.4143	1.3357		1.4844	3.5402	3.8442	2.1295	1.0861	2.1237	2.1237
C6	1.4402	2.3285	2.8430	2.4708	1.4844		4.0544	3.3287	3.4743	2.2008	1.0981	1.0981
O7	3.5335	2.3562	1.2142	2.3682	3.5402	4.0544		2.5692	2.6488	4.4626	4.8111	4.8111
H8	2.0321	1.0902	2.1879	3.4591	3.8442	3.3287	2.5692		4.3504	4.9281	3.9570	3.9570
H9	3.9681	3.4788	2.1862	1.0831	2.1295	3.4743	2.6488	4.3504		2.4825	4.1245	4.1245
H10	3.4757	3.8389	3.4158	2.1094	1.0861	2.2008	4.4626	4.9281	2.4825		2.5323	2.5323
H11	2.0525	3.0472	3.6263	3.1978	2.1237	1.0981	4.8111	3.9570	4.1245	2.5323		1.7255
H12	2.0525	3.0472	3.6263	3.1978	2.1237	1.0981	4.8111	3.9570	4.1245	2.5323	1.7255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.501	N1	C2	H8	118.712
N1	C6	C5	118.428	N1	C6	H11	107.156
N1	C6	H12	107.156	C2	N1	C6	118.359
C2	C3	C4	115.163	C2	C3	O7	120.562
C3	N1	H8	57.166	C3	C4	C5	119.276
C3	C4	H9	117.687	C4	C3	O7	124.275
C4	C5	C6	122.272	C4	C5	H10	120.801
C5	C4	H9	123.037	C5	C6	H11	109.740
C5	C6	H12	109.740	C6	C5	H10	116.926
H11	C6	H12	103.571

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: B1B95/6-311G**

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	-0.273
2	C	0.019
3	C	0.150
4	C	-0.069
5	C	-0.183
6	C	-0.081
7	O	-0.309
8	H	0.147
9	H	0.131
10	H	0.131
11	H	0.168
12	H	0.168

	x	y	z	Total
	1.920	-3.137	0.000	3.678
CHELPG
AIM
ESP

	x	y	z
x	8.668	-0.708	0.000
y	-0.708	12.962	0.000
z	0.000	0.000	4.784

<r²>	178.509
(<r²>)^1/2	13.361

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)