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	hartrees
Energy at 0K	-323.376442
Energy at 298.15K	-323.382765
Nuclear repulsion energy	274.045921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3104	9.11
2	A	3192	3068	4.04
3	A	3125	3004	0.19
4	A	3121	3000	34.85
5	A	3016	2899	0.53
6	A	1839	1767	255.99
7	A	1729	1662	58.94
8	A	1641	1577	124.39
9	A	1423	1367	28.51
10	A	1391	1337	16.49
11	A	1378	1324	25.62
12	A	1318	1267	7.32
13	A	1217	1170	42.74
14	A	1156	1111	6.30
15	A	1139	1095	19.43
16	A	1013	973	2.95
17	A	1008	969	3.37
18	A	994	956	3.09
19	A	980	942	22.58
20	A	956	919	10.74
21	A	913	877	4.53
22	A	787	757	4.03
23	A	711	683	45.58
24	A	613	589	1.16
25	A	573	551	0.37
26	A	523	503	1.54
27	A	464	446	2.36
28	A	428	411	3.97
29	A	271	261	2.52
30	A	80	77	2.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.366	-1.270	0.204
C2	1.036	-0.039	0.024
C3	0.257	1.240	0.254
C4	-1.187	1.129	-0.083
C5	-1.743	-0.086	-0.203
C6	-0.913	-1.258	0.056
O7	2.203	-0.023	-0.286
H8	0.760	2.051	-0.289
H9	-1.778	2.041	-0.197
H10	-2.801	-0.223	-0.424
H11	-1.423	-2.226	0.153
H12	0.352	1.503	1.326

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4131	2.5132	2.8727	2.4527	1.2878	2.2733	3.3806	3.9648	3.3940	2.0295	2.9914
C2	1.4131		1.5156	2.5142	2.7887	2.2992	1.2072	2.1313	3.5061	3.8674	3.2938	2.1311
C3	2.5132	1.5156		1.4874	2.4424	2.7656	2.3824	1.0982	2.2324	3.4569	3.8531	1.1075
C4	2.8727	2.5142	1.4874		1.3410	2.4067	3.5867	2.1650	1.0921	2.1324	3.3714	2.1200
C5	2.4527	2.7887	2.4424	1.3410		1.4592	3.9472	3.2924	2.1270	1.0895	2.1927	3.0408
C6	1.2878	2.2992	2.7656	2.4067	1.4592		3.3690	3.7241	3.4196	2.2055	1.0986	3.2914
O7	2.2733	1.2072	2.3824	3.5867	3.9472	3.3690		2.5268	4.4849	5.0096	4.2656	2.8903
H8	3.3806	2.1313	1.0982	2.1650	3.2924	3.7241	2.5268		2.5397	4.2277	4.8226	1.7535
H9	3.9648	3.5061	2.2324	1.0921	2.1270	3.4196	4.4849	2.5397		2.4950	4.2957	2.6727
H10	3.3940	3.8674	3.4569	2.1324	1.0895	2.2055	5.0096	4.2277	2.4950		2.4980	3.9974
H11	2.0295	3.2938	3.8531	3.3714	2.1927	1.0986	4.2656	4.8226	4.2957	2.4980		4.2928
H12	2.9914	2.1311	1.1075	2.1200	3.0408	3.2914	2.8903	1.7535	2.6727	3.9974	4.2928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.170	N1	C2	O7	120.148
N1	C6	C5	126.360	N1	C6	H11	116.300
C2	N1	C6	116.623	C2	C3	C4	113.690
C2	C3	H8	108.192	C2	C3	H12	107.648
C3	C2	O7	121.673	C3	C4	C5	119.342
C3	C4	H9	119.071	C4	C3	H8	112.853
C4	C3	H12	108.693	C4	C5	C6	118.451
C4	C5	H10	122.309	C5	C4	H9	121.558
C5	C6	H11	117.330	C6	C5	H10	119.129
H8	C3	H12	105.314

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)

using model chemistry: B1B95/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	-0.193
2	C	0.123
3	C	-0.007
4	C	-0.019
5	C	-0.031
6	C	0.105
7	O	-0.196
8	H	0.070
9	H	0.020
10	H	0.003
11	H	0.031
12	H	0.093

	x	y	z	Total
	-4.239	2.087	0.504	4.752
CHELPG
AIM
ESP

	x	y	z
x	10.876	0.557	0.200
y	0.557	9.710	0.029
z	0.200	0.029	4.755

<r²>	174.289
(<r²>)^1/2	13.202

All results from a given calculation for C5H5NO (2(3H)-Pyridinone)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)