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	hartrees
Energy at 0K	-323.287646
Energy at 298.15K	-323.294378
Nuclear repulsion energy	273.165263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3526	88.94
2	A'	3276	3124	1.12
3	A'	3273	3122	10.17
4	A'	3252	3101	4.86
5	A'	3251	3101	3.46
6	A'	1740	1659	324.74
7	A'	1668	1591	11.49
8	A'	1663	1586	86.98
9	A'	1564	1492	99.49
10	A'	1455	1388	0.64
11	A'	1453	1386	0.20
12	A'	1305	1245	5.78
13	A'	1295	1235	3.68
14	A'	1234	1176	15.17
15	A'	1098	1047	4.35
16	A'	1038	990	0.07
17	A'	1019	972	53.76
18	A'	834	795	0.46
19	A'	637	607	1.07
20	A'	529	504	8.06
21	A'	449	428	6.22
22	A"	1005	959	2.23
23	A"	1005	958	0.00
24	A"	873	832	66.98
25	A"	829	790	0.00
26	A"	740	706	0.63
27	A"	647	617	177.09
28	A"	480	457	20.69
29	A"	431	411	0.00
30	A"	173	165	0.84

Atom	x (Å)	y (Å)
N1	1.733	0.000
C2	1.050	-1.194
C3	-0.306	-1.223
C4	-1.100	0.000
C5	-0.306	1.223
C6	1.050	1.194
O7	-2.356	0.000
H8	1.659	-2.087
H9	-0.832	-2.168
H10	-0.832	2.168
H11	1.659	2.087
H12	2.738	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3752	2.3772	2.8328	2.3772	1.3752	4.0892	2.0886	3.3581	3.3581	2.0886	1.0055
C2	1.3752		1.3558	2.4590	2.7710	2.3874	3.6094	1.0817	2.1190	3.8524	3.3372	2.0678
C3	2.3772	1.3558		1.4585	2.4463	2.7710	2.3879	2.1466	1.0814	3.4316	3.8498	3.2805
C4	2.8328	2.4590	1.4585		1.4585	2.4590	1.2565	3.4599	2.1843	2.1843	3.4599	3.8383
C5	2.3772	2.7710	2.4463	1.4585		1.3558	2.3879	3.8498	3.4316	1.0814	2.1466	3.2805
C6	1.3752	2.3874	2.7710	2.4590	1.3558		3.6094	3.3372	3.8524	2.1190	1.0817	2.0678
O7	4.0892	3.6094	2.3879	1.2565	2.3879	3.6094		4.5259	2.6502	2.6502	4.5259	5.0947
H8	2.0886	1.0817	2.1466	3.4599	3.8498	3.3372	4.5259		2.4926	4.9308	4.1747	2.3497
H9	3.3581	2.1190	1.0814	2.1843	3.4316	3.8524	2.6502	2.4926		4.3356	4.9308	4.1768
H10	3.3581	3.8524	3.4316	2.1843	1.0814	2.1190	2.6502	4.9308	4.3356		2.4926	4.1768
H11	2.0886	3.3372	3.8498	3.4599	2.1466	1.0817	4.5259	4.1747	4.9308	2.4926		2.3497
H12	1.0055	2.0678	3.2805	3.8383	3.2805	2.0678	5.0947	2.3497	4.1768	4.1768	2.3497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.019	N1	C2	H8	115.931
N1	C6	C5	121.019	N1	C6	H11	115.931
C2	N1	C6	120.453	C2	N1	H12	119.773
C2	C3	C4	121.756	C2	C3	H9	120.368
C3	C2	H8	123.050	C3	C4	C5	113.998
C3	C4	O7	123.001	C4	C3	H9	117.876
C4	C5	C6	121.756	C4	C5	H10	117.876
C5	C4	O7	123.001	C5	C6	H11	123.050
C6	N1	H12	119.773	C6	C5	H10	120.368

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)

using model chemistry: B1B95/6-31G

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	-0.725
2	C	0.127
3	C	-0.205
4	C	0.294
5	C	-0.205
6	C	0.127
7	O	-0.499
8	H	0.191
9	H	0.176
10	H	0.176
11	H	0.191
12	H	0.352

<r²>	179.161
(<r²>)^1/2	13.385

All results from a given calculation for C5H5NO (4(1H)-Pryidinone)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)