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	hartrees
Energy at 0K	-268.693271
Energy at 298.15K	-268.698850
HF Energy	-267.678121
Nuclear repulsion energy	194.302648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3124	3.02
2	A'	3248	3053	1.81
3	A'	3235	3040	3.57
4	A'	3220	3026	2.39
5	A'	3198	3005	4.48
6	A'	2951	2773	85.81
7	A'	1772	1666	205.32
8	A'	1714	1611	20.14
9	A'	1653	1554	7.01
10	A'	1474	1385	3.61
11	A'	1436	1350	0.53
12	A'	1336	1256	2.01
13	A'	1327	1247	1.62
14	A'	1272	1195	4.14
15	A'	1208	1136	20.42
16	A'	1149	1080	82.78
17	A'	975	917	4.09
18	A'	600	564	12.06
19	A'	434	408	0.59
20	A'	381	358	3.70
21	A'	148	139	5.42
22	A"	1074	1010	35.73
23	A"	1040	978	3.59
24	A"	1013	952	6.02
25	A"	960	902	28.20
26	A"	890	836	5.13
27	A"	671	630	1.90
28	A"	291	273	5.75
29	A"	215	202	1.46
30	A"	99	93	2.61

Atom	x (Å)	y (Å)
C1	-1.079	-1.589
O2	-1.066	-2.803
C3	0.112	-0.744
C4	0.000	0.595
C5	1.111	1.517
C6	0.956	2.847
H7	-2.035	-1.025
H8	1.076	-1.239
H9	-0.997	1.031
H10	2.107	1.088
H11	-0.029	3.294
H12	1.803	3.517

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2143	1.4605	2.4361	3.8002	4.8800	1.1091	2.1834	2.6204	4.1615	4.9942	5.8629
O2	1.2143		2.3721	3.5615	4.8372	6.0004	2.0244	2.6518	3.8340	5.0208	6.1844	6.9404
C3	1.4605	2.3721		1.3442	2.4717	3.6885	2.1655	1.0835	2.0927	2.7086	4.0406	4.5841
C4	2.4361	3.5615	1.3442		1.4434	2.4459	2.6015	2.1270	1.0876	2.1639	2.6988	3.4331
C5	3.8002	4.8372	2.4717	1.4434		1.3388	4.0447	2.7564	2.1632	1.0842	2.1115	2.1163
C6	4.8800	6.0004	3.6885	2.4459	1.3388		4.8928	4.0877	2.6669	2.1015	1.0821	1.0801
H7	1.1091	2.0244	2.1655	2.6015	4.0447	4.8928		3.1182	2.3032	4.6500	4.7624	5.9467
H8	2.1834	2.6518	1.0835	2.1270	2.7564	4.0877	3.1182		3.0739	2.5457	4.6661	4.8113
H9	2.6204	3.8340	2.0927	1.0876	2.1632	2.6669	2.3032	3.0739		3.1044	2.4616	3.7445
H10	4.1615	5.0208	2.7086	2.1639	1.0842	2.1015	4.6500	2.5457	3.1044		3.0706	2.4474
H11	4.9942	6.1844	4.0406	2.6988	2.1115	1.0821	4.7624	4.6661	2.4616	3.0706		1.8460
H12	5.8629	6.9404	4.5841	3.4331	2.1163	1.0801	5.9467	4.8113	3.7445	2.4474	1.8460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.530	C1	C3	H8	117.476
O2	C1	C3	124.691	O2	C1	H7	121.145
C3	C1	H7	114.164	C3	C4	C5	124.875
C3	C4	H9	118.378	C4	C3	H8	121.994
C4	C5	C6	123.024	C4	C5	H10	117.048
C5	C4	H9	116.747	C5	C6	H11	121.066
C5	C6	H12	121.698	C6	C5	H10	119.927
H11	C6	H12	117.236

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/6-31G(2df,p)

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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All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)