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	hartrees
Energy at 0K	-46.595481
Energy at 298.15K	-46.601248
HF Energy	-46.595481
Nuclear repulsion energy	102.335007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3403	3074	20.65	100.87	0.60	0.75
2	A'	3354	3030	10.18	84.40	0.35	0.52
3	A'	3339	3017	8.10	45.10	0.34	0.50
4	A'	3318	2998	14.32	91.83	0.28	0.44
5	A'	3307	2988	9.21	40.83	0.16	0.27
6	A'	3142	2839	94.19	83.00	0.32	0.49
7	A'	1949	1760	613.61	295.24	0.34	0.51
8	A'	1847	1669	30.13	1025.44	0.29	0.45
9	A'	1774	1602	32.00	7.51	0.61	0.76
10	A'	1569	1417	3.71	52.45	0.38	0.55
11	A'	1527	1379	2.66	1.52	0.53	0.69
12	A'	1422	1285	1.85	0.73	0.15	0.26
13	A'	1415	1279	3.23	115.15	0.28	0.44
14	A'	1357	1226	1.21	18.17	0.48	0.65
15	A'	1269	1147	54.51	165.88	0.42	0.59
16	A'	1175	1062	108.67	7.46	0.54	0.70
17	A'	1018	920	3.18	6.35	0.48	0.65
18	A'	635	573	20.05	0.10	0.49	0.66
19	A'	450	407	1.05	5.94	0.19	0.32
20	A'	409	370	6.02	3.94	0.47	0.64
21	A'	161	146	8.18	1.41	0.65	0.79
22	A"	1140	1030	42.90	2.32	0.75	0.86
23	A"	1119	1011	28.06	14.30	0.75	0.86
24	A"	1089	984	39.98	10.53	0.75	0.86
25	A"	1075	971	21.10	3.49	0.75	0.86
26	A"	946	854	13.16	22.31	0.75	0.86
27	A"	701	633	3.98	2.38	0.75	0.86
28	A"	294	266	11.05	0.06	0.75	0.86
29	A"	208	188	1.91	0.13	0.75	0.86
30	A"	99	89	5.02	1.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.142	-1.579
O2	-1.131	-2.776
C3	0.081	-0.738
C4	0.000	0.595
C5	1.163	1.499
C6	1.053	2.826
H7	-2.092	-1.027
H8	1.026	-1.259
H9	-0.974	1.065
H10	2.139	1.038
H11	0.092	3.316
H12	1.922	3.461

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1973	1.4846	2.4556	3.8457	4.9211	1.0981	2.1915	2.6493	4.1965	5.0485	5.8984
O2	1.1973		2.3713	3.5557	4.8519	6.0123	1.9954	2.6371	3.8444	5.0235	6.2141	6.9442
C3	1.4846	2.3713		1.3355	2.4851	3.6937	2.1922	1.0784	2.0891	2.7178	4.0545	4.5848
C4	2.4556	3.5557	1.3355		1.4734	2.4666	2.6471	2.1184	1.0812	2.1841	2.7231	3.4510
C5	3.8457	4.8519	2.4851	1.4734		1.3310	4.1205	2.7611	2.1806	1.0790	2.1096	2.1035
C6	4.9211	6.0123	3.6937	2.4666	1.3310		4.9733	4.0842	2.6845	2.0917	1.0790	1.0769
H7	1.0981	1.9954	2.1922	2.6471	4.1205	4.9733		3.1261	2.3724	4.7076	4.8619	6.0214
H8	2.1915	2.6371	1.0784	2.1184	2.7611	4.0842	3.1261		3.0655	2.5518	4.6693	4.8038
H9	2.6493	3.8444	2.0891	1.0812	2.1806	2.6845	2.3724	3.0655		3.1125	2.4909	3.7586
H10	4.1965	5.0235	2.7178	2.1841	1.0790	2.0917	4.7076	2.5518	3.1125		3.0629	2.4328
H11	5.0485	6.2141	4.0545	2.7231	2.1096	1.0790	4.8619	4.6693	2.4909	3.0629		1.8360
H12	5.8984	6.9442	4.5848	3.4510	2.1035	1.0769	6.0214	4.8038	3.7586	2.4328	1.8360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.004	C1	C3	H8	116.645
O2	C1	C3	123.953	O2	C1	H7	120.693
C3	C1	H7	115.355	C3	C4	C5	124.363
C3	C4	H9	119.263	C4	C3	H8	122.350
C4	C5	C6	123.096	C4	C5	H10	116.828
C5	C4	H9	116.373	C5	C6	H11	121.822
C5	C6	H12	121.397	C6	C5	H10	120.075
H11	C6	H12	116.781

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/CEP-121G*

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	C	0.073
2	O	-0.362
3	C	-0.184
4	C	-0.167
5	C	-0.020
6	C	-0.542
7	H	0.128
8	H	0.240
9	H	0.220
10	H	0.219
11	H	0.198
12	H	0.196

	x	y	z	Total
	0.765	4.201	0.000	4.270
CHELPG
AIM
ESP

	x	y	z
x	7.587	2.103	0.000
y	2.103	16.973	0.000
z	0.000	0.000	4.367

<r²>	190.057
(<r²>)^1/2	13.786

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)