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	hartrees
Energy at 0K	-321.795358
Energy at 298.15K	-321.801442
Nuclear repulsion energy	273.555581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3088	1.23
2	A	3086	3048	11.38
3	A	3030	2992	13.15
4	A	3012	2975	1.50
5	A	2924	2888	6.16
6	A	1754	1732	259.36
7	A	1658	1638	74.90
8	A	1578	1558	32.78
9	A	1381	1364	23.53
10	A	1349	1332	2.58
11	A	1297	1281	56.66
12	A	1277	1261	24.70
13	A	1212	1197	15.17
14	A	1177	1163	13.91
15	A	1101	1087	7.35
16	A	999	987	3.87
17	A	981	969	1.14
18	A	960	948	15.47
19	A	937	925	6.35
20	A	926	915	16.07
21	A	809	799	4.04
22	A	775	765	3.72
23	A	758	748	32.26
24	A	614	606	0.80
25	A	531	525	3.19
26	A	459	453	7.05
27	A	441	436	9.02
28	A	403	398	2.19
29	A	228	225	1.16
30	A	79	78	13.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.821	0.044	-0.098
C2	-1.201	-1.077	-0.066
C3	0.253	-1.232	0.134
C4	1.068	0.028	0.007
C5	0.287	1.245	0.086
C6	-1.060	1.196	0.023
O7	2.276	0.003	-0.136
H8	-1.809	-1.988	-0.178
H9	0.685	-2.038	-0.484
H10	0.828	2.195	0.111
H11	-1.649	2.120	0.031
H12	0.401	-1.585	1.178

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2806	2.4455	2.8912	2.4335	1.3858	4.0973	2.0333	3.2806	3.4189	2.0878	3.0358
C2	1.2806		1.4759	2.5255	2.7624	2.2785	3.6419	1.1012	2.1582	3.8541	3.2297	2.0910
C3	2.4455	1.4759		1.5063	2.4778	2.7622	2.3856	2.2182	1.1035	3.4749	3.8555	1.1123
C4	2.8912	2.5255	1.5063		1.4482	2.4279	1.2164	3.5185	2.1581	2.1826	3.4295	2.1019
C5	2.4335	2.7624	2.4778	1.4482		1.3501	2.3553	3.8625	3.3560	1.0932	2.1256	3.0356
C6	1.3858	2.2785	2.7622	2.4279	1.3501		3.5468	3.2768	3.7096	2.1383	1.0961	3.3469
O7	4.0973	3.6419	2.3856	1.2164	2.3553	3.5468		4.5448	2.6112	2.6387	4.4628	2.7863
H8	2.0333	1.1012	2.2182	3.5185	3.8625	3.2768	4.5448		2.5134	4.9534	4.1168	2.6241
H9	3.2806	2.1582	1.1035	2.1581	3.3560	3.7096	2.6112	2.5134		4.2771	4.7964	1.7454
H10	3.4189	3.8541	3.4749	2.1826	1.0932	2.1383	2.6387	4.9534	4.2771		2.4794	3.9509
H11	2.0878	3.2297	3.8555	3.4295	2.1256	1.0961	4.4628	4.1168	4.7964	2.4794		4.3873
H12	3.0358	2.0910	1.1123	2.1019	3.0356	3.3469	2.7863	2.6241	1.7454	3.9509	4.3873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.887	N1	C2	H8	117.031
N1	C6	C5	125.616	N1	C6	H11	114.032
C2	N1	C6	117.369	C2	C3	C4	115.736
C2	C3	H9	112.792	C2	C3	H12	106.936
C3	C2	H8	118.072	C3	C4	C5	113.979
C3	C4	O7	122.012	C4	C3	H9	110.622
C4	C3	H12	105.789	C4	C5	C6	120.334
C4	C5	H10	117.686	C5	C4	O7	124.005
C5	C6	H11	120.319	C6	C5	H10	121.775
H9	C3	H12	103.938

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

using model chemistry: LSDA/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	-0.254
2	C	0.026
3	C	-0.397
4	C	0.181
5	C	-0.196
6	C	0.005
7	O	-0.268
8	H	0.161
9	H	0.206
10	H	0.151
11	H	0.160
12	H	0.225

	x	y	z	Total
	-1.445	-0.924	0.665	1.840
CHELPG
AIM
ESP

	x	y	z
x	11.447	0.132	0.026
y	0.132	10.671	0.050
z	0.026	0.050	5.006

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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