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	hartrees
Energy at 0K	-269.220756
Energy at 298.15K	-269.226291
HF Energy	-269.220756
Nuclear repulsion energy	193.831451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3114	9.74
2	A'	3229	3062	5.05
3	A'	3211	3046	7.44
4	A'	3193	3028	8.10
5	A'	3175	3012	7.85
6	A'	2921	2770	109.96
7	A'	1848	1753	364.03
8	A'	1765	1674	47.02
9	A'	1706	1618	26.61
10	A'	1485	1409	3.61
11	A'	1447	1372	1.15
12	A'	1354	1285	2.54
13	A'	1349	1279	2.19
14	A'	1289	1222	2.39
15	A'	1215	1153	29.91
16	A'	1140	1082	109.93
17	A'	980	929	4.89
18	A'	611	580	15.35
19	A'	437	414	0.76
20	A'	392	372	4.54
21	A'	156	148	6.31
22	A"	1057	1003	31.60
23	A"	1033	980	7.67
24	A"	1000	949	27.87
25	A"	974	924	28.89
26	A"	883	838	7.48
27	A"	655	621	1.93
28	A"	279	265	6.90
29	A"	203	193	1.40
30	A"	96	91	3.16

Atom	x (Å)	y (Å)
C1	-1.104	-1.586
O2	-1.090	-2.798
C3	0.099	-0.742
C4	0.000	0.597
C5	1.132	1.512
C6	0.995	2.841
H7	-2.066	-1.027
H8	1.060	-1.251
H9	-0.992	1.051
H10	2.124	1.066
H11	0.014	3.311
H12	1.854	3.503

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2115	1.4692	2.4462	3.8209	4.8999	1.1130	2.1898	2.6398	4.1782	5.0234	5.8872
O2	1.2115		2.3745	3.5651	4.8490	6.0121	2.0222	2.6489	3.8501	5.0261	6.2078	6.9553
C3	1.4692	2.3745		1.3425	2.4799	3.6939	2.1832	1.0875	2.0992	2.7154	4.0542	4.5945
C4	2.4462	3.5651	1.3425		1.4557	2.4553	2.6274	2.1297	1.0915	2.1756	2.7145	3.4480
C5	3.8209	4.8490	2.4799	1.4557		1.3361	4.0830	2.7637	2.1736	1.0884	2.1177	2.1184
C6	4.8999	6.0121	3.6939	2.4553	1.3361		4.9325	4.0924	2.6747	2.1042	1.0874	1.0852
H7	1.1130	2.0222	2.1832	2.6274	4.0830	4.9325		3.1340	2.3387	4.6838	4.8106	5.9910
H8	2.1898	2.6489	1.0875	2.1297	2.7637	4.0924	3.1340		3.0838	2.5494	4.6800	4.8199
H9	2.6398	3.8501	2.0992	1.0915	2.1736	2.6747	2.3387	3.0838		3.1168	2.4740	3.7576
H10	4.1782	5.0261	2.7154	2.1756	1.0884	2.1042	4.6838	2.5494	3.1168		3.0812	2.4523
H11	5.0234	6.2078	4.0542	2.7145	2.1177	1.0874	4.8106	4.6800	2.4740	3.0812		1.8505
H12	5.8872	6.9553	4.5945	3.4480	2.1184	1.0852	5.9910	4.8199	3.7576	2.4523	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.853	C1	C3	H8	117.069
O2	C1	C3	124.411	O2	C1	H7	120.846
C3	C1	H7	114.743	C3	C4	C5	124.763
C3	C4	H9	118.817	C4	C3	H8	122.078
C4	C5	C6	123.093	C4	C5	H10	116.819
C5	C4	H9	116.420	C5	C6	H11	121.476
C5	C6	H12	121.717	C6	C5	H10	120.088
H11	C6	H12	116.807

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/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	0.229
2	O	-0.423
3	C	-0.215
4	C	-0.129
5	C	-0.099
6	C	-0.387
7	H	0.124
8	H	0.187
9	H	0.173
10	H	0.177
11	H	0.179
12	H	0.185

	x	y	z	Total
	0.924	3.850	0.000	3.959
CHELPG
AIM
ESP

	x	y	z
x	7.887	2.488	0.000
y	2.488	16.477	0.000
z	0.000	0.000	3.095

<r²>	241.430
(<r²>)^1/2	15.538

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)