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	hartrees
Energy at 0K	-323.478039
Energy at 298.15K	-323.484246
HF Energy	-323.478039
Nuclear repulsion energy	272.965274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3089	4.69
2	A'	3199	3059	11.21
3	A'	3130	2992	21.00
4	A'	3052	2918	0.36
5	A'	1809	1729	330.96
6	A'	1726	1650	71.50
7	A'	1652	1579	49.43
8	A'	1442	1378	20.48
9	A'	1406	1344	3.56
10	A'	1391	1330	44.27
11	A'	1346	1287	15.26
12	A'	1254	1198	30.32
13	A'	1229	1175	17.27
14	A'	1015	971	4.86
15	A'	989	946	20.31
16	A'	932	891	14.71
17	A'	772	738	3.89
18	A'	628	600	1.61
19	A'	496	474	3.21
20	A'	459	439	10.91
21	A"	3084	2949	0.01
22	A"	1205	1152	3.41
23	A"	1044	998	0.10
24	A"	1009	965	3.75
25	A"	852	815	0.03
26	A"	824	787	31.13
27	A"	538	514	1.67
28	A"	434	415	7.01
29	A"	255	244	0.64
30	A"	19	18	13.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.833	0.000
C2	-1.040	-1.243	0.000
C3	-1.258	0.231	0.000
C4	0.000	1.071	0.000
C5	1.248	0.318	0.000
C6	1.233	-1.020	0.000
O7	-0.049	2.282	0.000
H8	-1.923	-1.878	0.000
H9	-1.864	0.510	0.867
H10	2.175	0.873	0.000
H11	2.159	-1.579	0.000
H12	-1.864	0.510	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2724	2.4644	2.9061	2.4448	1.4044	4.1180	2.0107	3.1705	3.4179	2.0870	3.1705
C2	1.2724		1.4906	2.5375	2.7700	2.2831	3.6622	1.0873	2.1224	3.8490	3.2163	2.1224
C3	2.4644	1.4906		1.5127	2.5075	2.7871	2.3807	2.2115	1.0940	3.4927	3.8668	1.0940
C4	2.9061	2.5375	1.5127		1.4576	2.4276	1.2120	3.5207	2.1315	2.1844	3.4184	2.1315
C5	2.4448	2.7700	2.5075	1.4576		1.3386	2.3538	3.8571	3.2367	1.0804	2.1047	3.2367
C6	1.4044	2.2831	2.7871	2.4276	1.3386		3.5425	3.2696	3.5613	2.1147	1.0820	3.5613
O7	4.1180	3.6622	2.3807	1.2120	2.3538	3.5425		4.5627	2.6812	2.6336	4.4482	2.6812
H8	2.0107	1.0873	2.2115	3.5207	3.8571	3.2696	4.5627		2.5409	4.9356	4.0925	2.5409
H9	3.1705	2.1224	1.0940	2.1315	3.2367	3.5613	2.6812	2.5409		4.1477	4.6155	1.7337
H10	3.4179	3.8490	3.4927	2.1844	1.0804	2.1147	2.6336	4.9356	4.1477		2.4518	4.1477
H11	2.0870	3.2163	3.8668	3.4184	2.1047	1.0820	4.4482	4.0925	4.6155	2.4518		4.6155
H12	3.1705	2.1224	1.0940	2.1315	3.2367	3.5613	2.6812	2.5409	1.7337	4.1477	4.6155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.046	N1	C2	H8	116.656
N1	C6	C5	126.056	N1	C6	H11	113.515
C2	N1	C6	116.983	C2	C3	C4	115.321
C2	C3	H9	109.448	C2	C3	H12	109.448
C3	C2	H8	117.298	C3	C4	C5	115.159
C3	C4	O7	121.408	C4	C3	H9	108.644
C4	C3	H12	108.644	C4	C5	C6	120.435
C4	C5	H10	118.023	C5	C4	O7	123.433
C5	C6	H11	120.429	C6	C5	H10	121.541
H9	C3	H12	104.813

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.169
2	C	-0.038
3	C	-0.159
4	C	0.208
5	C	-0.169
6	C	-0.039
7	O	-0.298
8	H	0.139
9	H	0.123
10	H	0.149
11	H	0.132
12	H	0.123

	x	y	z	Total
	-0.917	-1.649	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	10.436	0.039	0.000
y	0.039	11.617	0.000
z	0.000	0.000	5.498

<r²>	178.251
(<r²>)^1/2	13.351

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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