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	hartrees
Energy at 0K	-268.498534
Energy at 298.15K	-268.503995
HF Energy	-267.648162
Nuclear repulsion energy	192.910162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3110	12.06
2	A'	3207	3054	4.73
3	A'	3187	3035	5.08
4	A'	3176	3025	9.96
5	A'	3156	3006	7.47
6	A'	2950	2809	92.44
7	A'	1800	1715	276.19
8	A'	1753	1669	7.45
9	A'	1685	1605	7.61
10	A'	1489	1418	2.52
11	A'	1445	1376	1.12
12	A'	1354	1290	2.36
13	A'	1347	1282	2.48
14	A'	1295	1233	1.20
15	A'	1220	1162	26.42
16	A'	1144	1090	81.15
17	A'	981	934	3.02
18	A'	608	579	12.79
19	A'	435	414	0.83
20	A'	388	370	4.59
21	A'	152	145	5.99
22	A"	1041	991	40.79
23	A"	1019	970	13.98
24	A"	990	943	3.60
25	A"	942	897	34.66
26	A"	858	817	6.35
27	A"	645	614	2.09
28	A"	272	259	7.41
29	A"	192	183	1.64
30	A"	90	86	3.54

Atom	x (Å)	y (Å)
C1	-1.125	-1.583
O2	-1.109	-2.806
C3	0.087	-0.743
C4	0.000	0.602
C5	1.148	1.508
C6	1.027	2.846
H7	-2.089	-1.027
H8	1.045	-1.263
H9	-0.989	1.069
H10	2.138	1.050
H11	0.052	3.332
H12	1.896	3.500

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2225	1.4749	2.4583	3.8368	4.9247	1.1125	2.1939	2.6560	4.1931	5.0541	5.9129
O2	1.2225		2.3843	3.5839	4.8681	6.0421	2.0304	2.6497	3.8768	5.0405	6.2464	6.9847
C3	1.4749	2.3843		1.3482	2.4883	3.7104	2.1943	1.0900	2.1078	2.7242	4.0751	4.6122
C4	2.4583	3.5839	1.3482		1.4620	2.4677	2.6494	2.1379	1.0939	2.1845	2.7301	3.4624
C5	3.8368	4.8681	2.4883	1.4620		1.3442	4.1114	2.7722	2.1818	1.0911	2.1284	2.1277
C6	4.9247	6.0421	3.7104	2.4677	1.3442		4.9711	4.1090	2.6875	2.1129	1.0894	1.0873
H7	1.1125	2.0304	2.1943	2.6494	4.1114	4.9711		3.1428	2.3674	4.7097	4.8564	6.0309
H8	2.1939	2.6497	1.0900	2.1379	2.7722	4.1090	3.1428		3.0946	2.5576	4.7008	4.8377
H9	2.6560	3.8768	2.1078	1.0939	2.1818	2.6875	2.3674	3.0946		3.1277	2.4906	3.7724
H10	4.1931	5.0405	2.7242	2.1845	1.0911	2.1129	4.7097	2.5576	3.1277		3.0925	2.4621
H11	5.0541	6.2464	4.0751	2.7301	2.1284	1.0894	4.8564	4.7008	2.4906	3.0925		1.8519
H12	5.9129	6.9847	4.6122	3.4624	2.1277	1.0873	6.0309	4.8377	3.7724	2.4621	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.029	C1	C3	H8	116.799
O2	C1	C3	123.967	O2	C1	H7	120.742
C3	C1	H7	115.291	C3	C4	C5	124.558
C3	C4	H9	118.965	C4	C3	H8	122.172
C4	C5	C6	123.081	C4	C5	H10	116.914
C5	C4	H9	116.477	C5	C6	H11	121.648
C5	C6	H12	121.752	C6	C5	H10	120.005
H11	C6	H12	116.599

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD/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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All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)