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	hartrees
Energy at 0K	-319.936764
Energy at 298.15K	-319.942870
Nuclear repulsion energy	271.293097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3100	2.06
2	A	3119	3063	10.18
3	A	3052	2997	15.99
4	A	3023	2969	2.47
5	A	2935	2882	6.33
6	A	1708	1677	140.36
7	A	1626	1596	56.83
8	A	1574	1545	32.22
9	A	1394	1369	14.37
10	A	1372	1347	0.65
11	A	1367	1342	79.53
12	A	1276	1253	20.70
13	A	1219	1197	6.69
14	A	1196	1175	36.87
15	A	1179	1158	6.44
16	A	1025	1006	0.70
17	A	997	979	0.68
18	A	979	961	14.19
19	A	964	947	6.42
20	A	903	887	14.95
21	A	835	820	5.98
22	A	798	784	36.51
23	A	761	748	5.81
24	A	621	610	0.94
25	A	546	536	7.97
26	A	477	469	7.38
27	A	432	424	7.39
28	A	421	413	1.30
29	A	236	232	0.63
30	A	57	56	14.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.840	0.047	-0.077
C2	-1.217	-1.084	-0.055
C3	0.250	-1.247	0.109
C4	1.073	0.025	0.001
C5	0.285	1.246	0.058
C6	-1.064	1.216	0.025
O7	2.308	0.008	-0.102
H8	-1.817	-2.000	-0.155
H9	0.654	-2.017	-0.576
H10	0.834	2.190	0.078
H11	-1.647	2.143	0.048
H12	0.432	-1.654	1.132

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2914	2.4650	2.9139	2.4426	1.4061	4.1477	2.0495	3.2757	3.4298	2.1078	3.0855
C2	1.2914		1.4853	2.5453	2.7738	2.3064	3.6903	1.1004	2.1550	3.8657	3.2567	2.1108
C3	2.4650	1.4853		1.5189	2.4930	2.7929	2.4193	2.2165	1.1072	3.4864	3.8849	1.1161
C4	2.9139	2.5453	1.5189		1.4541	2.4471	1.2390	3.5332	2.1628	2.1796	3.4479	2.1241
C5	2.4426	2.7738	2.4930	1.4541		1.3498	2.3772	3.8732	3.3440	1.0930	2.1302	3.0959
C6	1.4061	2.3064	2.7929	2.4471	1.3498		3.5844	3.3085	3.7104	2.1343	1.0950	3.4214
O7	4.1477	3.6903	2.4193	1.2390	2.3772	3.5844		4.5885	2.6566	2.6396	4.4971	2.7936
H8	2.0495	1.1004	2.2165	3.5332	3.8732	3.3085	4.5885		2.5075	4.9646	4.1516	2.6150
H9	3.2757	2.1550	1.1072	2.1628	3.3440	3.7104	2.6566	2.5075		4.2614	4.7947	1.7600
H10	3.4298	3.8657	3.4864	2.1796	1.0930	2.1343	2.6396	4.9646	4.2614		2.4820	4.0069
H11	2.1078	3.2567	3.8849	3.4479	2.1302	1.0950	4.4971	4.1516	4.7947	2.4820		4.4631
H12	3.0855	2.1108	1.1161	2.1241	3.0959	3.4214	2.7936	2.6150	1.7600	4.0069	4.4631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.038	N1	C2	H8	117.720
N1	C6	C5	124.817	N1	C6	H11	114.284
C2	N1	C6	117.454	C2	C3	C4	115.823
C2	C3	H9	111.627	C2	C3	H12	107.624
C3	C2	H8	117.238	C3	C4	C5	113.957
C3	C4	O7	122.293	C4	C3	H9	109.902
C4	C3	H12	106.430	C4	C5	C6	121.513
C4	C5	H10	116.972	C5	C4	O7	123.737
C5	C6	H11	120.876	C6	C5	H10	121.440
H9	C3	H12	104.668

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

using model chemistry: LSDA/3-21G*

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	-0.436
2	C	0.066
3	C	-0.613
4	C	0.367
5	C	-0.235
6	C	-0.045
7	O	-0.411
8	H	0.242
9	H	0.283
10	H	0.234
11	H	0.247
12	H	0.301

	x	y	z	Total
	-1.090	-0.875	0.535	1.496
CHELPG
AIM
ESP

	x	y	z
x	10.142	0.178	-0.004
y	0.178	9.575	0.072
z	-0.004	0.072	3.629

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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