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	hartrees
Energy at 0K	-323.384395
Energy at 298.15K
HF Energy	-323.384395
Nuclear repulsion energy	271.002148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3102	9.80
2	A'	3115	3070	15.55
3	A'	3048	3004	29.48
4	A'	2974	2932	0.22
5	A'	1684	1660	294.16
6	A'	1629	1606	55.71
7	A'	1549	1526	37.79
8	A'	1399	1379	12.18
9	A'	1379	1359	3.17
10	A'	1356	1336	55.00
11	A'	1288	1269	9.78
12	A'	1206	1189	22.25
13	A'	1194	1176	27.11
14	A'	982	968	1.57
15	A'	959	945	19.83
16	A'	895	882	13.69
17	A'	746	736	4.71
18	A'	611	602	0.81
19	A'	485	478	3.67
20	A'	446	440	8.70
21	A"	2999	2956	0.29
22	A"	1158	1141	3.26
23	A"	977	963	0.57
24	A"	950	937	3.38
25	A"	817	806	1.59
26	A"	771	760	24.61
27	A"	513	506	2.83
28	A"	404	398	5.13
29	A"	232	228	0.46
30	A"	56i	55i	13.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.097	-1.847	0.000
C2	-1.045	-1.257	0.000
C3	-1.266	0.225	0.000
C4	0.000	1.083	0.000
C5	1.251	0.325	0.000
C6	1.242	-1.031	0.000
O7	-0.054	2.307	0.000
H8	-1.933	-1.898	0.000
H9	-1.882	0.504	0.869
H10	2.183	0.884	0.000
H11	2.176	-1.591	0.000
H12	-1.882	0.504	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2856	2.4805	2.9319	2.4599	1.4065	4.1571	2.0304	3.1934	3.4369	2.0944	3.1934
C2	1.2856		1.4987	2.5631	2.7887	2.2984	3.6997	1.0946	2.1344	3.8740	3.2380	2.1344
C3	2.4805	1.4987		1.5296	2.5192	2.8049	2.4094	2.2252	1.1007	3.5118	3.8913	1.1007
C4	2.9319	2.5631	1.5296		1.4626	2.4514	1.2252	3.5527	2.1523	2.1922	3.4469	2.1523
C5	2.4599	2.7887	2.5192	1.4626		1.3557	2.3727	3.8831	3.2561	1.0869	2.1272	3.2561
C6	1.4065	2.2984	2.8049	2.4514	1.3557		3.5802	3.2911	3.5871	2.1334	1.0887	3.5871
O7	4.1571	3.6997	2.4094	1.2252	2.3727	3.5802		4.6057	2.7111	2.6511	4.4901	2.7111
H8	2.0304	1.0946	2.2252	3.5527	3.8831	3.2911	4.6057		2.5544	4.9679	4.1198	2.5544
H9	3.1934	2.1344	1.1007	2.1523	3.2561	3.5871	2.7111	2.5544		4.1743	4.6480	1.7377
H10	3.4369	3.8740	3.5118	2.1922	1.0869	2.1334	2.6511	4.9679	4.1743		2.4747	4.1743
H11	2.0944	3.2380	3.8913	3.4469	2.1272	1.0887	4.4901	4.1198	4.6480	2.4747		4.6480
H12	3.1934	2.1344	1.1007	2.1523	3.2561	3.5871	2.7111	2.5544	1.7377	4.1743	4.6480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.796	N1	C2	H8	116.858
N1	C6	C5	125.884	N1	C6	H11	113.536
C2	N1	C6	117.179	C2	C3	C4	115.643
C2	C3	H9	109.437	C2	C3	H12	109.437
C3	C2	H8	117.346	C3	C4	C5	114.670
C3	C4	O7	121.610	C4	C3	H9	108.731
C4	C3	H12	108.731	C4	C5	C6	120.828
C4	C5	H10	117.847	C5	C4	O7	123.720
C5	C6	H11	120.580	C6	C5	H10	121.326
H9	C3	H12	104.247

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

using model chemistry: B97D3/TZVP

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	-0.037
2	C	-0.101
3	C	-0.132
4	C	0.064
5	C	-0.088
6	C	-0.111
7	O	-0.254
8	H	0.114
9	H	0.155
10	H	0.129
11	H	0.106
12	H	0.155

	x	y	z	Total
	-0.874	-1.685	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	11.044	0.048	0.000
y	0.048	12.388	0.000
z	0.000	0.000	5.726

<r²>	180.874
(<r²>)^1/2	13.449

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

using model chemistry: B97D3/TZVP

States and conformations

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