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	hartrees
Energy at 0K	-269.187545
Energy at 298.15K	-269.193115
HF Energy	-268.850010
Nuclear repulsion energy	194.185463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3253	5.25
2	A'	3188	3188	3.72
3	A'	3172	3172	4.68
4	A'	3159	3159	5.17
5	A'	3143	3143	4.04
6	A'	2906	2906	85.68
7	A'	1740	1740	368.93
8	A'	1690	1690	55.20
9	A'	1641	1641	23.74
10	A'	1465	1465	4.01
11	A'	1416	1416	0.14
12	A'	1331	1331	1.64
13	A'	1323	1323	1.76
14	A'	1270	1270	2.08
15	A'	1201	1201	38.17
16	A'	1129	1129	106.27
17	A'	969	969	3.84
18	A'	604	604	14.84
19	A'	433	433	0.79
20	A'	386	386	3.90
21	A'	151	151	6.53
22	A"	1056	1056	47.09
23	A"	1027	1027	2.43
24	A"	997	997	14.82
25	A"	967	967	26.16
26	A"	887	887	7.83
27	A"	661	661	2.82
28	A"	286	286	7.38
29	A"	212	212	1.83
30	A"	96	96	3.17

Atom	x (Å)	y (Å)
C1	-1.095	-1.584
O2	-1.082	-2.798
C3	0.100	-0.743
C4	0.000	0.599
C5	1.123	1.510
C6	0.985	2.841
H7	-2.055	-1.030
H8	1.059	-1.246
H9	-0.991	1.044
H10	2.114	1.071
H11	0.007	3.303
H12	1.841	3.499

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2137	1.4615	2.4419	3.8072	4.8898	1.1079	2.1806	2.6295	4.1650	5.0101	5.8704
O2	1.2137		2.3702	3.5642	4.8391	6.0056	2.0178	2.6438	3.8421	5.0177	6.1974	6.9421
C3	1.4615	2.3702		1.3452	2.4745	3.6918	2.1736	1.0831	2.0935	2.7103	4.0474	4.5856
C4	2.4419	3.5642	1.3452		1.4464	2.4495	2.6216	2.1272	1.0867	2.1660	2.7048	3.4357
C5	3.8072	4.8391	2.4745	1.4464		1.3381	4.0680	2.7571	2.1654	1.0838	2.1122	2.1147
C6	4.8898	6.0056	3.6918	2.4495	1.3381		4.9219	4.0880	2.6719	2.0994	1.0819	1.0798
H7	1.1079	2.0178	2.1736	2.6216	4.0680	4.9219		3.1212	2.3300	4.6679	4.7986	5.9741
H8	2.1806	2.6438	1.0831	2.1272	2.7571	4.0880	3.1212		3.0736	2.5459	4.6696	4.8094
H9	2.6295	3.8421	2.0935	1.0867	2.1654	2.6719	2.3300	3.0736		3.1054	2.4707	3.7491
H10	4.1650	5.0177	2.7103	2.1660	1.0838	2.0994	4.6679	2.5459	3.1054		3.0696	2.4435
H11	5.0101	6.1974	4.0474	2.7048	2.1122	1.0819	4.7986	4.6696	2.4707	3.0696		1.8448
H12	5.8704	6.9421	4.5856	3.4357	2.1147	1.0798	5.9741	4.8094	3.7491	2.4435	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.869	C1	C3	H8	117.180
O2	C1	C3	124.492	O2	C1	H7	120.654
C3	C1	H7	114.854	C3	C4	C5	124.803
C3	C4	H9	118.431	C4	C3	H8	121.950
C4	C5	C6	123.156	C4	C5	H10	117.026
C5	C4	H9	116.766	C5	C6	H11	121.204
C5	C6	H12	121.634	C6	C5	H10	119.818
H11	C6	H12	117.162

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.271
2	O	-0.647
3	C	-0.178
4	C	0.205
5	C	0.017
6	C	-0.453
7	H	0.107
8	H	0.135
9	H	0.124
10	H	0.128
11	H	0.138
12	H	0.152

	x	y	z	Total
	0.983	4.055	0.000	4.173
CHELPG
AIM
ESP

	x	y	z
x	9.427	3.007	0.000
y	3.007	18.370	0.000
z	0.000	0.000	6.213

<r²>	241.611
(<r²>)^1/2	15.544

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)