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	hartrees
Energy at 0K	-269.190380
Energy at 298.15K	-269.195886
HF Energy	-269.190380
Nuclear repulsion energy	194.209861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3121	8.40
2	A'	3224	3061	5.14
3	A'	3205	3042	6.75
4	A'	3194	3032	7.76
5	A'	3169	3008	7.59
6	A'	2922	2774	110.65
7	A'	1832	1739	342.26
8	A'	1743	1654	60.24
9	A'	1692	1606	24.53
10	A'	1474	1399	3.71
11	A'	1424	1352	1.03
12	A'	1335	1268	3.32
13	A'	1329	1262	2.31
14	A'	1271	1207	4.17
15	A'	1208	1147	26.04
16	A'	1148	1089	104.13
17	A'	972	923	5.87
18	A'	600	569	15.85
19	A'	431	409	0.29
20	A'	376	357	4.32
21	A'	141	134	5.86
22	A"	1064	1010	37.81
23	A"	1029	977	5.32
24	A"	998	948	12.68
25	A"	964	915	31.24
26	A"	884	839	7.70
27	A"	658	624	2.05
28	A"	285	271	6.61
29	A"	215	204	1.28
30	A"	98	93	2.68

Atom	x (Å)	y (Å)
C1	-1.087	-1.589
O2	-1.070	-2.801
C3	0.105	-0.744
C4	0.000	0.596
C5	1.115	1.516
C6	0.969	2.845
H7	-2.049	-1.032
H8	1.067	-1.246
H9	-0.996	1.039
H10	2.111	1.080
H11	-0.014	3.305
H12	1.822	3.513

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2117	1.4609	2.4408	3.8066	4.8874	1.1118	2.1814	2.6296	4.1658	5.0107	5.8731
O2	1.2117		2.3683	3.5614	4.8379	6.0023	2.0219	2.6425	3.8403	5.0179	6.1966	6.9444
C3	1.4609	2.3683		1.3443	2.4754	3.6913	2.1728	1.0858	2.0952	2.7119	4.0509	4.5903
C4	2.4408	3.5614	1.3443		1.4455	2.4484	2.6171	2.1293	1.0899	2.1660	2.7090	3.4390
C5	3.8066	4.8379	2.4754	1.4455		1.3370	4.0625	2.7622	2.1646	1.0868	2.1160	2.1186
C6	4.8874	6.0023	3.6913	2.4484	1.3370		4.9130	4.0920	2.6689	2.1018	1.0855	1.0834
H7	1.1118	2.0219	2.1728	2.6171	4.0625	4.9130		3.1237	2.3231	4.6657	4.7909	5.9699
H8	2.1814	2.6425	1.0858	2.1293	2.7622	4.0920	3.1237		3.0787	2.5499	4.6780	4.8187
H9	2.6296	3.8403	2.0952	1.0899	2.1646	2.6689	2.3231	3.0787		3.1075	2.4701	3.7500
H10	4.1658	5.0179	2.7119	2.1660	1.0868	2.1018	4.6657	2.5499	3.1075		3.0767	2.4500
H11	5.0107	6.1966	4.0509	2.7090	2.1160	1.0855	4.7909	4.6780	2.4701	3.0767		1.8473
H12	5.8731	6.9444	4.5903	3.4390	2.1186	1.0834	5.9699	4.8187	3.7500	2.4500	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.884	C1	C3	H8	117.101
O2	C1	C3	124.529	O2	C1	H7	120.901
C3	C1	H7	114.570	C3	C4	C5	125.031
C3	C4	H9	118.423	C4	C3	H8	122.015
C4	C5	C6	123.218	C4	C5	H10	116.888
C5	C4	H9	116.546	C5	C6	H11	121.384
C5	C6	H12	121.814	C6	C5	H10	119.894
H11	C6	H12	116.802

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B1B95/6-31G*

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	0.224
2	O	-0.418
3	C	-0.199
4	C	-0.129
5	C	-0.093
6	C	-0.368
7	H	0.116
8	H	0.178
9	H	0.167
10	H	0.169
11	H	0.173
12	H	0.179

	x	y	z	Total
	0.978	3.871	0.000	3.992
CHELPG
AIM
ESP

	x	y	z
x	8.005	2.697	0.000
y	2.697	16.754	0.000
z	0.000	0.000	3.093

<r²>	240.468
(<r²>)^1/2	15.507

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)