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	hartrees
Energy at 0K	-321.342877
Energy at 298.15K	-321.349172
HF Energy	-321.342877
Nuclear repulsion energy	270.761805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3136	6.27
2	A'	3229	3110	8.20
3	A'	3157	3042	20.98
4	A'	3056	2944	1.76
5	A'	1743	1679	165.72
6	A'	1677	1615	51.61
7	A'	1626	1566	35.98
8	A'	1448	1395	1.55
9	A'	1433	1380	77.56
10	A'	1423	1370	4.15
11	A'	1338	1288	14.48
12	A'	1264	1218	9.69
13	A'	1219	1174	46.91
14	A'	1016	979	5.29
15	A'	986	950	9.97
16	A'	905	872	16.80
17	A'	763	735	4.74
18	A'	635	611	1.18
19	A'	497	479	2.88
20	A'	444	428	9.38
21	A"	3086	2973	0.46
22	A"	1252	1206	4.85
23	A"	1078	1039	0.46
24	A"	1018	981	6.14
25	A"	871	839	3.39
26	A"	846	815	42.30
27	A"	557	537	6.65
28	A"	457	440	5.31
29	A"	266	256	0.06
30	A"	50	48	16.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	-1.842	0.000
C2	-1.058	-1.258	0.000
C3	-1.272	0.229	0.000
C4	0.000	1.084	0.000
C5	1.254	0.310	0.000
C6	1.253	-1.035	0.000
O7	-0.040	2.313	0.000
H8	-1.955	-1.878	0.000
H9	-1.874	0.508	0.877
H10	2.179	0.873	0.000
H11	2.180	-1.599	0.000
H12	-1.874	0.508	-0.877

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2838	2.4766	2.9279	2.4492	1.4196	4.1572	2.0408	3.1834	3.4287	2.1084	3.1834
C2	1.2838		1.5029	2.5703	2.7938	2.3215	3.7135	1.0906	2.1346	3.8752	3.2554	2.1346
C3	2.4766	1.5029		1.5325	2.5275	2.8236	2.4206	2.2154	1.1000	3.5100	3.9058	1.1000
C4	2.9279	2.5703	1.5325		1.4742	2.4619	1.2294	3.5494	2.1476	2.1888	3.4569	2.1476
C5	2.4492	2.7938	2.5275	1.4742		1.3447	2.3850	3.8843	3.2549	1.0824	2.1211	3.2549
C6	1.4196	2.3215	2.8236	2.4619	1.3447		3.5889	3.3170	3.5955	2.1208	1.0849	3.5955
O7	4.1572	3.7135	2.4206	1.2294	2.3850	3.5889		4.6079	2.7183	2.6448	4.4977	2.7183
H8	2.0408	1.0906	2.2154	3.5494	3.8843	3.3170	4.6079		2.5440	4.9656	4.1442	2.5440
H9	3.1834	2.1346	1.1000	2.1476	3.2549	3.5955	2.7183	2.5440		4.1622	4.6519	1.7548
H10	3.4287	3.8752	3.5100	2.1888	1.0824	2.1208	2.6448	4.9656	4.1622		2.4720	4.1622
H11	2.1084	3.2554	3.9058	3.4569	2.1211	1.0849	4.4977	4.1442	4.6519	2.4720		4.6519
H12	3.1834	2.1346	1.1000	2.1476	3.2549	3.5955	2.7183	2.5440	1.7548	4.1622	4.6519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.251	N1	C2	H8	118.300
N1	C6	C5	124.729	N1	C6	H11	114.014
C2	N1	C6	118.269	C2	C3	C4	115.724
C2	C3	H9	109.212	C2	C3	H12	109.212
C3	C2	H8	116.449	C3	C4	C5	114.398
C3	C4	O7	122.046	C4	C3	H9	108.212
C4	C3	H12	108.212	C4	C5	C6	121.630
C4	C5	H10	116.943	C5	C4	O7	123.556
C5	C6	H11	121.258	C6	C5	H10	121.427
H9	C3	H12	105.811

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

using model chemistry: HSEh1PBE/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	-0.513
2	C	0.111
3	C	-0.628
4	C	0.444
5	C	-0.280
6	C	-0.006
7	O	-0.474
8	H	0.250
9	H	0.294
10	H	0.249
11	H	0.258
12	H	0.294

	x	y	z	Total
	-0.862	-1.238	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	9.195	0.134	0.000
y	0.134	9.983	0.000
z	0.000	0.000	3.503

<r²>	180.655
(<r²>)^1/2	13.441

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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