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	hartrees
Energy at 0K	-269.182533
Energy at 298.15K	-269.188124
HF Energy	-269.182533
Nuclear repulsion energy	192.196110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3301	20.22
2	A'	3240	3240	8.21
3	A'	3224	3224	12.93
4	A'	3191	3191	13.39
5	A'	3190	3190	6.30
6	A'	3002	3002	98.50
7	A'	1750	1750	140.16
8	A'	1727	1727	316.02
9	A'	1674	1674	1.22
10	A'	1491	1491	12.28
11	A'	1442	1442	2.30
12	A'	1360	1360	1.16
13	A'	1342	1342	2.98
14	A'	1303	1303	1.01
15	A'	1227	1227	25.02
16	A'	1148	1148	101.55
17	A'	987	987	9.21
18	A'	611	611	16.13
19	A'	439	439	0.81
20	A'	391	391	6.51
21	A'	156	156	7.25
22	A"	1064	1064	37.72
23	A"	1045	1045	76.33
24	A"	1026	1026	48.25
25	A"	1002	1002	1.92
26	A"	912	912	10.30
27	A"	667	667	3.85
28	A"	282	282	11.94
29	A"	209	209	1.92
30	A"	100	100	4.53

Atom	x (Å)	y (Å)
C1	-1.144	-1.569
O2	-1.144	-2.812
C3	0.073	-0.742
C4	0.000	0.611
C5	1.166	1.497
C6	1.072	2.843
H7	-2.098	-1.007
H8	1.025	-1.267
H9	-0.980	1.092
H10	2.144	1.021
H11	0.108	3.347
H12	1.955	3.473

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2432	1.4715	2.4618	3.8387	4.9372	1.1069	2.1907	2.6655	4.1862	5.0734	5.9184
O2	1.2432		2.4008	3.6088	4.8888	6.0735	2.0416	2.6632	3.9070	5.0502	6.2854	7.0075
C3	1.4715	2.4008		1.3552	2.4917	3.7219	2.1876	1.0870	2.1148	2.7203	4.0901	4.6166
C4	2.4618	3.6088	1.3552		1.4643	2.4762	2.6499	2.1392	1.0915	2.1832	2.7389	3.4663
C5	3.8387	4.8888	2.4917	1.4643		1.3494	4.1141	2.7672	2.1835	1.0881	2.1313	2.1280
C6	4.9372	6.0735	3.7219	2.4762	1.3494		4.9875	4.1100	2.6974	2.1142	1.0874	1.0849
H7	1.1069	2.0416	2.1876	2.6499	4.1141	4.9875		3.1345	2.3784	4.7027	4.8821	6.0419
H8	2.1907	2.6632	1.0870	2.1392	2.7672	4.1100	3.1345		3.0955	2.5468	4.7044	4.8302
H9	2.6655	3.9070	2.1148	1.0915	2.1835	2.6974	2.3784	3.0955		3.1249	2.5046	3.7794
H10	4.1862	5.0502	2.7203	2.1832	1.0881	2.1142	4.7027	2.5468	3.1249		3.0914	2.4594
H11	5.0734	6.2854	4.0901	2.7389	2.1313	1.0874	4.8821	4.7044	2.5046	3.0914		1.8507
H12	5.9184	7.0075	4.6166	3.4663	2.1280	1.0849	6.0419	4.8302	3.7794	2.4594	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.072	C1	C3	H8	117.000
O2	C1	C3	124.131	O2	C1	H7	120.512
C3	C1	H7	115.357	C3	C4	C5	124.151
C3	C4	H9	119.233	C4	C3	H8	121.928
C4	C5	C6	123.247	C4	C5	H10	116.829
C5	C4	H9	116.616	C5	C6	H11	121.635
C5	C6	H12	121.517	C6	C5	H10	119.924
H11	C6	H12	116.848

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/LANL2DZ

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	-0.051
2	O	-0.251
3	C	-0.230
4	C	-0.148
5	C	-0.074
6	C	-0.530
7	H	0.158
8	H	0.255
9	H	0.215
10	H	0.223
11	H	0.211
12	H	0.222

	x	y	z	Total
	0.950	4.466	0.000	4.566
CHELPG
AIM
ESP

	x	y	z
x	7.431	2.893	0.000
y	2.893	17.264	0.000
z	0.000	0.000	3.324

<r²>	245.818
(<r²>)^1/2	15.679

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)