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	hartrees
Energy at 0K	-323.590507
Energy at 298.15K	-323.596679
HF Energy	-323.590507
Nuclear repulsion energy	272.007661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3092	6.25
2	A'	3177	3067	10.60
3	A'	3108	3001	21.89
4	A'	3024	2919	0.46
5	A'	1745	1685	322.28
6	A'	1685	1627	63.01
7	A'	1603	1548	43.79
8	A'	1431	1382	13.09
9	A'	1411	1362	3.59
10	A'	1394	1345	53.39
11	A'	1326	1281	10.19
12	A'	1239	1196	28.01
13	A'	1220	1178	24.31
14	A'	1002	967	2.48
15	A'	981	947	21.68
16	A'	917	885	15.11
17	A'	762	736	4.46
18	A'	625	603	1.20
19	A'	494	477	3.88
20	A'	458	442	10.31
21	A"	3046	2941	0.08
22	A"	1191	1150	3.58
23	A"	1014	979	0.55
24	A"	987	953	3.38
25	A"	842	813	1.05
26	A"	803	775	29.01
27	A"	534	515	1.74
28	A"	431	416	6.48
29	A"	253	244	0.54
30	A"	30	29	14.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.836	0.000
C2	-1.047	-1.254	0.000
C3	-1.269	0.232	0.000
C4	0.000	1.082	0.000
C5	1.255	0.316	0.000
C6	1.241	-1.028	0.000
O7	-0.044	2.294	0.000
H8	-1.936	-1.886	0.000
H9	-1.874	0.509	0.870
H10	2.182	0.875	0.000
H11	2.165	-1.596	0.000
H12	-1.874	0.509	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2740	2.4727	2.9200	2.4494	1.4095	4.1328	2.0230	3.1780	3.4270	2.0927	3.1780
C2	1.2740		1.5028	2.5605	2.7866	2.2993	3.6876	1.0907	2.1331	3.8679	3.2301	2.1331
C3	2.4727	1.5028		1.5273	2.5250	2.8087	2.3985	2.2206	1.0953	3.5102	3.8900	1.0953
C4	2.9200	2.5605	1.5273		1.4702	2.4487	1.2128	3.5439	2.1438	2.1918	3.4438	2.1438
C5	2.4494	2.7866	2.5250	1.4702		1.3448	2.3664	3.8772	3.2529	1.0825	2.1177	3.2529
C6	1.4095	2.2993	2.8087	2.4487	1.3448		3.5627	3.2911	3.5810	2.1233	1.0841	3.5810
O7	4.1328	3.6876	2.3985	1.2128	2.3664	3.5627		4.5885	2.7002	2.6400	4.4736	2.7002
H8	2.0230	1.0907	2.2206	3.5439	3.8772	3.2911	4.5885		2.5490	4.9581	4.1115	2.5490
H9	3.1780	2.1331	1.0953	2.1438	3.2529	3.5810	2.7002	2.5490		4.1640	4.6367	1.7401
H10	3.4270	3.8679	3.5102	2.1918	1.0825	2.1233	2.6400	4.9581	4.1640		2.4709	4.1640
H11	2.0927	3.2301	3.8900	3.4438	2.1177	1.0841	4.4736	4.1115	4.6367	2.4709		4.6367
H12	3.1780	2.1331	1.0953	2.1438	3.2529	3.5810	2.7002	2.5490	1.7401	4.1640	4.6367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.675	N1	C2	H8	117.427
N1	C6	C5	125.551	N1	C6	H11	113.472
C2	N1	C6	117.840	C2	C3	C4	115.341
C2	C3	H9	109.375	C2	C3	H12	109.375
C3	C2	H8	116.898	C3	C4	C5	114.769
C3	C4	O7	121.744	C4	C3	H9	108.535
C4	C3	H12	108.535	C4	C5	C6	120.823
C4	C5	H10	117.521	C5	C4	O7	123.487
C5	C6	H11	120.977	C6	C5	H10	121.656
H9	C3	H12	105.192

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

using model chemistry: B3LYP/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	-0.079
2	C	-0.078
3	C	-0.202
4	C	0.108
5	C	-0.121
6	C	-0.103
7	O	-0.277
8	H	0.134
9	H	0.170
10	H	0.152
11	H	0.129
12	H	0.170

	x	y	z	Total
	-0.905	-1.711	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	10.645	0.020	0.000
y	0.020	12.008	0.000
z	0.000	0.000	5.670

<r²>	179.906
(<r²>)^1/2	13.413

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

using model chemistry: B3LYP/TZVP

States and conformations

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