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	hartrees
Energy at 0K	-269.424496
Energy at 298.15K	-269.430093
HF Energy	-269.424496
Nuclear repulsion energy	194.233256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3120	7.13
2	A'	3164	3059	6.26
3	A'	3147	3042	5.66
4	A'	3139	3034	7.00
5	A'	3120	3016	4.49
6	A'	2865	2769	102.67
7	A'	1764	1705	352.54
8	A'	1692	1636	63.50
9	A'	1650	1595	30.50
10	A'	1461	1412	4.47
11	A'	1414	1367	0.18
12	A'	1331	1286	1.85
13	A'	1321	1277	2.00
14	A'	1269	1227	2.43
15	A'	1197	1157	32.50
16	A'	1122	1085	114.38
17	A'	969	937	4.23
18	A'	606	586	16.12
19	A'	433	419	0.76
20	A'	388	375	3.92
21	A'	152	147	6.04
22	A"	1056	1021	43.39
23	A"	1028	994	3.76
24	A"	998	965	17.67
25	A"	967	935	25.10
26	A"	892	863	8.30
27	A"	660	638	2.58
28	A"	287	277	6.85
29	A"	218	210	1.44
30	A"	98	95	2.85

Atom	x (Å)	y (Å)
C1	-1.099	-1.586
O2	-1.083	-2.797
C3	0.093	-0.740
C4	0.000	0.600
C5	1.123	1.510
C6	0.995	2.839
H7	-2.061	-1.031
H8	1.051	-1.247
H9	-0.990	1.049
H10	2.113	1.066
H11	0.021	3.313
H12	1.857	3.492

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2108	1.4617	2.4467	3.8111	4.8962	1.1106	2.1772	2.6378	4.1654	5.0252	5.8761
O2	1.2108		2.3688	3.5650	4.8388	6.0071	2.0185	2.6376	3.8473	5.0132	6.2083	6.9422
C3	1.4617	2.3688		1.3434	2.4750	3.6918	2.1738	1.0839	2.0919	2.7097	4.0536	4.5855
C4	2.4467	3.5650	1.3434		1.4456	2.4509	2.6286	2.1248	1.0873	2.1636	2.7129	3.4372
C5	3.8111	4.8388	2.4750	1.4456		1.3356	4.0742	2.7577	2.1627	1.0848	2.1128	2.1138
C6	4.8962	6.0071	3.6918	2.4509	1.3356		4.9321	4.0866	2.6731	2.0964	1.0830	1.0808
H7	1.1106	2.0185	2.1738	2.6286	4.0742	4.9321		3.1201	2.3403	4.6714	4.8173	5.9845
H8	2.1772	2.6376	1.0839	2.1248	2.7577	4.0866	3.1201		3.0724	2.5446	4.6743	4.8071
H9	2.6378	3.8473	2.0919	1.0873	2.1627	2.6731	2.3403	3.0724		3.1029	2.4788	3.7512
H10	4.1654	5.0132	2.7097	2.1636	1.0848	2.0964	4.6714	2.5446	3.1029		3.0698	2.4401
H11	5.0252	6.2083	4.0536	2.7129	2.1128	1.0830	4.8173	4.6743	2.4788	3.0698		1.8442
H12	5.8761	6.9422	4.5855	3.4372	2.1138	1.0808	5.9845	4.8071	3.7512	2.4401	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.386	C1	C3	H8	116.798
O2	C1	C3	124.571	O2	C1	H7	120.752
C3	C1	H7	114.677	C3	C4	C5	125.058
C3	C4	H9	118.392	C4	C3	H8	121.816
C4	C5	C6	123.531	C4	C5	H10	116.809
C5	C4	H9	116.551	C5	C6	H11	121.398
C5	C6	H12	121.674	C6	C5	H10	119.660
H11	C6	H12	116.928

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.124
2	O	-0.269
3	C	-0.114
4	C	-0.073
5	C	-0.043
6	C	-0.259
7	H	0.041
8	H	0.123
9	H	0.110
10	H	0.120
11	H	0.116
12	H	0.124

	x	y	z	Total
	1.013	3.972	0.000	4.099
CHELPG
AIM
ESP

	x	y	z
x	9.063	3.018	0.000
y	3.018	18.034	0.000
z	0.000	0.000	4.849

<r²>	241.476
(<r²>)^1/2	15.539

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)