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	hartrees
Energy at 0K	-323.388734
Energy at 298.15K	-323.394885
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3101	4.52
2	A'	3205	3070	11.61
3	A'	3146	3013	19.94
4	A'	3062	2933	0.65
5	A'	1780	1705	351.65
6	A'	1717	1644	64.93
7	A'	1640	1571	47.46
8	A'	1429	1369	22.04
9	A'	1402	1343	3.39
10	A'	1363	1306	45.33
11	A'	1336	1279	15.22
12	A'	1251	1198	21.02
13	A'	1212	1161	15.49
14	A'	1013	970	6.32
15	A'	979	938	13.87
16	A'	933	894	15.11
17	A'	783	750	3.30
18	A'	620	593	1.42
19	A'	484	464	4.26
20	A'	449	430	10.81
21	A"	3098	2968	0.04
22	A"	1173	1124	3.20
23	A"	1023	980	0.27
24	A"	984	942	3.58
25	A"	835	800	1.32
26	A"	804	770	26.53
27	A"	525	503	1.94
28	A"	426	408	6.20
29	A"	250	239	0.56
30	A"	25	24	14.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.089	-1.837	0.000
C2	-1.043	-1.244	0.000
C3	-1.256	0.230	0.000
C4	0.000	1.073	0.000
C5	1.249	0.320	0.000
C6	1.234	-1.029	0.000
O7	-0.050	2.290	0.000
H8	-1.935	-1.878	0.000
H9	-1.870	0.510	0.869
H10	2.182	0.878	0.000
H11	2.168	-1.589	0.000
H12	-1.870	0.510	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2789	2.4667	2.9117	2.4492	1.4011	4.1295	2.0248	3.1787	3.4282	2.0929	3.1787
C2	1.2789		1.4892	2.5408	2.7748	2.2872	3.6705	1.0945	2.1246	3.8608	3.2295	2.1246
C3	2.4667	1.4892		1.5124	2.5063	2.7897	2.3866	2.2153	1.0999	3.4985	3.8770	1.0999
C4	2.9117	2.5408	1.5124		1.4582	2.4370	1.2179	3.5292	2.1370	2.1908	3.4332	2.1370
C5	2.4492	2.7748	2.5063	1.4582		1.3489	2.3595	3.8691	3.2428	1.0874	2.1190	3.2428
C6	1.4011	2.2872	2.7897	2.4370	1.3489		3.5582	3.2806	3.5712	2.1297	1.0893	3.5712
O7	4.1295	3.6705	2.3866	1.2179	2.3595	3.5582		4.5747	2.6893	2.6411	4.4684	2.6893
H8	2.0248	1.0945	2.2153	3.5292	3.8691	3.2806	4.5747		2.5426	4.9547	4.1127	2.5426
H9	3.1787	2.1246	1.0999	2.1370	3.2428	3.5712	2.6893	2.5426		4.1601	4.6328	1.7373
H10	3.4282	3.8608	3.4985	2.1908	1.0874	2.1297	2.6411	4.9547	4.1601		2.4676	4.1601
H11	2.0929	3.2295	3.8770	3.4332	2.1190	1.0893	4.4684	4.1127	4.6328	2.4676		4.6328
H12	3.1787	2.1246	1.0999	2.1370	3.2428	3.5712	2.6893	2.5426	1.7373	4.1601	4.6328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.857	N1	C2	H8	116.898
N1	C6	C5	125.894	N1	C6	H11	113.770
C2	N1	C6	117.096	C2	C3	C4	115.662
C2	C3	H9	109.370	C2	C3	H12	109.370
C3	C2	H8	117.244	C3	C4	C5	115.052
C3	C4	O7	121.509	C4	C3	H9	108.754
C4	C3	H12	108.754	C4	C5	C6	120.438
C4	C5	H10	118.039	C5	C4	O7	123.438
C5	C6	H11	120.336	C6	C5	H10	121.523
H9	C3	H12	104.325

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.264
2	C	0.408
3	C	0.500
4	C	-0.133
5	C	1.476
6	C	0.212
7	O	-0.603
8	H	-0.456
9	H	-0.005
10	H	-0.620
11	H	-0.510
12	H	-0.005

	x	y	z	Total
	-0.904	-1.792	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	11.206	0.022	0.000
y	0.022	12.677	0.000
z	0.000	0.000	6.347

<r²>	179.025
(<r²>)^1/2	13.380

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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