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	hartrees
Energy at 0K	-268.862050
Energy at 298.15K	-268.867641
HF Energy	-268.665913
Nuclear repulsion energy	192.220576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3279	14.13
2	A'	3210	3210	7.38
3	A'	3190	3190	6.72
4	A'	3181	3181	10.91
5	A'	3154	3154	8.51
6	A'	2970	2970	103.77
7	A'	1711	1711	51.95
8	A'	1679	1679	177.33
9	A'	1636	1636	48.55
10	A'	1503	1503	7.68
11	A'	1435	1435	7.55
12	A'	1371	1371	0.89
13	A'	1354	1354	2.88
14	A'	1315	1315	0.68
15	A'	1231	1231	30.53
16	A'	1155	1155	87.65
17	A'	994	994	5.80
18	A'	611	611	15.40
19	A'	441	441	0.69
20	A'	389	389	5.18
21	A'	153	153	6.16
22	A"	1060	1060	54.89
23	A"	1022	1022	0.07
24	A"	1001	1001	22.07
25	A"	979	979	31.39
26	A"	891	891	9.42
27	A"	661	661	2.67
28	A"	281	281	8.08
29	A"	216	216	1.40
30	A"	101	101	3.36

Atom	x (Å)	y (Å)
C1	-1.125	-1.575
O2	-1.112	-2.828
C3	0.078	-0.744
C4	0.000	0.611
C5	1.146	1.509
C6	1.038	2.855
H7	-2.085	-1.027
H8	1.035	-1.260
H9	-0.986	1.079
H10	2.132	1.047
H11	0.070	3.349
H12	1.910	3.499

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2524	1.4617	2.4588	3.8299	4.9300	1.1058	2.1826	2.6581	4.1809	5.0669	5.9125
O2	1.2524		2.3994	3.6142	4.8893	6.0759	2.0464	2.6587	3.9088	5.0533	6.2885	7.0114
C3	1.4617	2.3994		1.3576	2.4935	3.7251	2.1812	1.0873	2.1112	2.7252	4.0930	4.6218
C4	2.4588	3.6142	1.3576		1.4558	2.4723	2.6517	2.1383	1.0918	2.1758	2.7385	3.4623
C5	3.8299	4.8893	2.4935	1.4558		1.3505	4.1074	2.7711	2.1753	1.0886	2.1316	2.1317
C6	4.9300	6.0759	3.7251	2.4723	1.3505		4.9824	4.1150	2.6930	2.1132	1.0869	1.0841
H7	1.1058	2.0464	2.1812	2.6517	4.1074	4.9824		3.1287	2.3756	4.6992	4.8776	6.0371
H8	2.1826	2.6587	1.0873	2.1383	2.7711	4.1150	3.1287		3.0916	2.5542	4.7087	4.8386
H9	2.6581	3.9088	2.1112	1.0918	2.1753	2.6930	2.3756	3.0916		3.1183	2.5033	3.7743
H10	4.1809	5.0533	2.7252	2.1758	1.0886	2.1132	4.6992	2.5542	3.1183		3.0904	2.4620
H11	5.0669	6.2885	4.0930	2.7385	2.1316	1.0869	4.8776	4.7087	2.5033	3.0904		1.8466
H12	5.9125	7.0114	4.6218	3.4623	2.1317	1.0841	6.0371	4.8386	3.7743	2.4620	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.369	C1	C3	H8	117.032
O2	C1	C3	124.092	O2	C1	H7	120.279
C3	C1	H7	115.629	C3	C4	C5	124.790
C3	C4	H9	118.664	C4	C3	H8	121.599
C4	C5	C6	123.484	C4	C5	H10	116.814
C5	C4	H9	116.546	C5	C6	H11	121.607
C5	C6	H12	121.842	C6	C5	H10	119.702
H11	C6	H12	116.552

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP/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	C	0.193
2	O	-0.416
3	C	-0.154
4	C	-0.109
5	C	-0.083
6	C	-0.301
7	H	0.117
8	H	0.163
9	H	0.148
10	H	0.150
11	H	0.144
12	H	0.148

	x	y	z	Total
	1.007	4.140	0.000	4.260
CHELPG
AIM
ESP

	x	y	z
x	7.853	2.814	0.000
y	2.814	16.802	0.000
z	0.000	0.000	2.713

<r²>	245.805
(<r²>)^1/2	15.678

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)