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	hartrees
Energy at 0K	-269.428367
Energy at 298.15K	-269.433947
HF Energy	-269.428367
Nuclear repulsion energy	194.218563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3122	5.90
2	A'	3164	3061	5.23
3	A'	3148	3046	4.93
4	A'	3139	3037	6.08
5	A'	3121	3020	4.10
6	A'	2871	2778	91.03
7	A'	1752	1695	403.72
8	A'	1688	1634	72.47
9	A'	1646	1592	34.41
10	A'	1460	1412	4.22
11	A'	1411	1365	0.26
12	A'	1329	1286	1.58
13	A'	1320	1277	1.86
14	A'	1269	1227	1.78
15	A'	1197	1158	36.61
16	A'	1122	1085	115.88
17	A'	968	936	4.37
18	A'	606	586	16.18
19	A'	433	419	0.68
20	A'	387	374	3.89
21	A'	151	146	6.43
22	A"	1052	1018	44.25
23	A"	1027	993	3.00
24	A"	995	962	21.19
25	A"	966	935	21.80
26	A"	890	861	8.34
27	A"	657	636	2.78
28	A"	284	275	7.19
29	A"	215	208	1.68
30	A"	97	94	3.17

Atom	x (Å)	y (Å)
C1	-1.098	-1.586
O2	-1.082	-2.797
C3	0.094	-0.741
C4	0.000	0.600
C5	1.123	1.510
C6	0.993	2.840
H7	-2.060	-1.033
H8	1.053	-1.247
H9	-0.990	1.048
H10	2.113	1.067
H11	0.018	3.312
H12	1.854	3.494

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2121	1.4609	2.4453	3.8097	4.8945	1.1097	2.1772	2.6356	4.1649	5.0228	5.8744
O2	1.2121		2.3694	3.5653	4.8393	6.0073	2.0172	2.6390	3.8465	5.0147	6.2076	6.9425
C3	1.4609	2.3694		1.3438	2.4749	3.6919	2.1743	1.0839	2.0921	2.7101	4.0534	4.5855
C4	2.4453	3.5653	1.3438		1.4455	2.4506	2.6288	2.1255	1.0872	2.1640	2.7122	3.4368
C5	3.8097	4.8393	2.4749	1.4455		1.3360	4.0743	2.7579	2.1630	1.0847	2.1130	2.1138
C6	4.8945	6.0073	3.6919	2.4506	1.3360		4.9319	4.0872	2.6730	2.0966	1.0829	1.0807
H7	1.1097	2.0172	2.1743	2.6288	4.0743	4.9319		3.1205	2.3400	4.6720	4.8165	5.9842
H8	2.1772	2.6390	1.0839	2.1255	2.7579	4.0872	3.1205		3.0726	2.5454	4.6745	4.8076
H9	2.6356	3.8465	2.0921	1.0872	2.1630	2.6730	2.3400	3.0726		3.1033	2.4783	3.7509
H10	4.1649	5.0147	2.7101	2.1640	1.0847	2.0966	4.6720	2.5454	3.1033		3.0699	2.4400
H11	5.0228	6.2076	4.0534	2.7122	2.1130	1.0829	4.8165	4.6745	2.4783	3.0699		1.8443
H12	5.8744	6.9425	4.5855	3.4368	2.1138	1.0807	5.9842	4.8076	3.7509	2.4400	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.291	C1	C3	H8	116.865
O2	C1	C3	124.588	O2	C1	H7	120.576
C3	C1	H7	114.836	C3	C4	C5	125.027
C3	C4	H9	118.383	C4	C3	H8	121.844
C4	C5	C6	123.483	C4	C5	H10	116.857
C5	C4	H9	116.590	C5	C6	H11	121.396
C5	C6	H12	121.653	C6	C5	H10	119.660
H11	C6	H12	116.952

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/aug-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	-0.077
2	O	-0.661
3	C	-0.200
4	C	0.167
5	C	0.049
6	C	-0.942
7	H	0.388
8	H	0.331
9	H	0.181
10	H	0.227
11	H	0.173
12	H	0.365

	x	y	z	Total
	1.045	4.162	0.000	4.291
CHELPG
AIM
ESP

	x	y	z
x	9.778	3.200	-0.000
y	3.200	18.958	-0.000
z	-0.000	-0.000	6.330

<r²>	241.749
(<r²>)^1/2	15.548

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)