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	hartrees
Energy at 0K	-47.791262
Energy at 298.15K	-47.796800
HF Energy	-47.791262
Nuclear repulsion energy	100.999820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3266	23.83
2	A'	3209	3209	8.26
3	A'	3197	3197	12.41
4	A'	3176	3176	28.28
5	A'	3169	3169	8.62
6	A'	2950	2950	109.88
7	A'	1813	1813	492.80
8	A'	1748	1748	42.89
9	A'	1683	1683	28.55
10	A'	1460	1460	4.04
11	A'	1421	1421	0.99
12	A'	1332	1332	1.35
13	A'	1325	1325	2.71
14	A'	1267	1267	2.83
15	A'	1200	1200	36.56
16	A'	1139	1139	104.85
17	A'	957	957	7.15
18	A'	594	594	15.57
19	A'	428	428	0.82
20	A'	383	383	5.00
21	A'	153	153	6.75
22	A"	1069	1069	83.79
23	A"	1031	1031	0.44
24	A"	1012	1012	15.03
25	A"	970	970	54.86
26	A"	908	908	8.99
27	A"	664	664	2.73
28	A"	286	286	10.79
29	A"	213	213	1.12
30	A"	103	103	3.60

Atom	x (Å)	y (Å)
C1	-1.109	-1.608
O2	-1.099	-2.833
C3	0.113	-0.758
C4	0.000	0.604
C5	1.146	1.532
C6	0.984	2.884
H7	-2.074	-1.044
H8	1.083	-1.262
H9	-0.999	1.057
H10	2.148	1.092
H11	-0.011	3.338
H12	1.842	3.561

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2243	1.4884	2.4745	3.8656	4.9560	1.1180	2.2192	2.6676	4.2307	5.0665	5.9520
O2	1.2243		2.4025	3.6079	4.9078	6.0845	2.0371	2.6886	3.8909	5.0939	6.2657	7.0374
C3	1.4884	2.4025		1.3668	2.5121	3.7451	2.2055	1.0935	2.1286	2.7504	4.0981	4.6522
C4	2.4745	3.6079	1.3668		1.4744	2.4836	2.6488	2.1579	1.0967	2.2026	2.7341	3.4837
C5	3.8656	4.9078	2.5121	1.4744		1.3621	4.1232	2.7948	2.1965	1.0939	2.1453	2.1452
C6	4.9560	6.0845	3.7451	2.4836	1.3621		4.9780	4.1477	2.6962	2.1365	1.0941	1.0926
H7	1.1180	2.0371	2.2055	2.6488	4.1232	4.9780		3.1648	2.3600	4.7314	4.8429	6.0446
H8	2.2192	2.6886	1.0935	2.1579	2.7948	4.1477	3.1648		3.1168	2.5842	4.7289	4.8825
H9	2.6676	3.8909	2.1286	1.0967	2.1965	2.6962	2.3600	3.1168		3.1466	2.4854	3.7866
H10	4.2307	5.0939	2.7504	2.2026	1.0939	2.1365	4.7314	2.5842	3.1466		3.1153	2.4873
H11	5.0665	6.2657	4.0981	2.7341	2.1453	1.0941	4.8429	4.7289	2.4854	3.1153		1.8668
H12	5.9520	7.0374	4.6522	3.4837	2.1452	1.0926	6.0446	4.8825	3.7866	2.4873	1.8668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.085	C1	C3	H8	117.715
O2	C1	C3	124.377	O2	C1	H7	120.773
C3	C1	H7	114.850	C3	C4	C5	124.252
C3	C4	H9	119.151	C4	C3	H8	122.200
C4	C5	C6	122.173	C4	C5	H10	117.327
C5	C4	H9	116.597	C5	C6	H11	121.329
C5	C6	H12	121.442	C6	C5	H10	120.499
H11	C6	H12	117.229

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/CEP-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	-0.444
2	O	-0.084
3	C	0.008
4	C	-0.408
5	C	0.044
6	C	-0.673
7	H	0.167
8	H	0.326
9	H	0.315
10	H	0.304
11	H	0.222
12	H	0.224

	x	y	z	Total
	0.902	4.248	0.000	4.342
CHELPG
AIM
ESP

	x	y	z
x	7.625	2.831	0.000
y	2.831	18.312	0.000
z	0.000	0.000	4.093

<r²>	192.943
(<r²>)^1/2	13.890

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)