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	hartrees
Energy at 0K	-268.997833
Energy at 298.15K	-269.003260
HF Energy	-268.997833
Nuclear repulsion energy	192.205820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3162	5.71
2	A'	3103	3085	6.61
3	A'	3089	3071	5.76
4	A'	3077	3059	5.75
5	A'	3055	3037	6.51
6	A'	2750	2734	130.75
7	A'	1722	1712	278.71
8	A'	1647	1638	59.31
9	A'	1604	1594	17.39
10	A'	1389	1381	4.37
11	A'	1348	1341	0.11
12	A'	1268	1261	2.83
13	A'	1260	1253	3.29
14	A'	1207	1200	6.71
15	A'	1148	1142	7.56
16	A'	1107	1100	99.34
17	A'	934	929	5.76
18	A'	581	578	14.87
19	A'	421	419	0.57
20	A'	370	368	3.41
21	A'	144	143	4.34
22	A"	1018	1012	34.01
23	A"	982	976	3.46
24	A"	951	946	6.02
25	A"	908	902	23.43
26	A"	854	849	5.96
27	A"	636	632	1.73
28	A"	282	281	4.53
29	A"	218	217	0.97
30	A"	97	96	1.69

Atom	x (Å)	y (Å)
C1	-1.094	-1.605
O2	-1.075	-2.831
C3	0.101	-0.752
C4	0.000	0.607
C5	1.119	1.528
C6	0.980	2.875
H7	-2.071	-1.028
H8	1.078	-1.263
H9	-1.012	1.054
H10	2.129	1.084
H11	-0.016	3.345
H12	1.853	3.544

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2262	1.4683	2.4682	3.8355	4.9371	1.1349	2.1989	2.6610	4.1974	5.0663	5.9328
O2	1.2262		2.3891	3.6028	4.8800	6.0653	2.0598	2.6642	3.8863	5.0591	6.2665	7.0156
C3	1.4683	2.3891		1.3628	2.4963	3.7318	2.1894	1.1028	2.1216	2.7354	4.0984	4.6393
C4	2.4682	3.6028	1.3628		1.4488	2.4705	2.6389	2.1586	1.1066	2.1819	2.7377	3.4723
C5	3.8355	4.8800	2.4963	1.4488		1.3545	4.0875	2.7905	2.1831	1.1035	2.1428	2.1459
C6	4.9371	6.0653	3.7318	2.4705	1.3545		4.9544	4.1388	2.6991	2.1282	1.1018	1.0993
H7	1.1349	2.0598	2.1894	2.6389	4.0875	4.9544		3.1580	2.3363	4.7012	4.8319	6.0250
H8	2.1989	2.6642	1.1028	2.1586	2.7905	4.1388	3.1580		3.1207	2.5708	4.7358	4.8688
H9	2.6610	3.8863	2.1216	1.1066	2.1831	2.6991	2.3363	3.1207		3.1416	2.4978	3.7955
H10	4.1974	5.0591	2.7354	2.1819	1.1035	2.1282	4.7012	2.5708	3.1416		3.1172	2.4762
H11	5.0663	6.2665	4.0984	2.7377	2.1428	1.1018	4.8319	4.7358	2.4978	3.1172		1.8793
H12	5.9328	7.0156	4.6393	3.4723	2.1459	1.0993	6.0250	4.8688	3.7955	2.4762	1.8793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.295	C1	C3	H8	116.859
O2	C1	C3	124.672	O2	C1	H7	121.437
C3	C1	H7	113.891	C3	C4	C5	125.184
C3	C4	H9	118.078	C4	C3	H8	121.846
C4	C5	C6	123.558	C4	C5	H10	116.840
C5	C4	H9	116.738	C5	C6	H11	121.127
C5	C6	H12	121.622	C6	C5	H10	119.602
H11	C6	H12	117.251

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.145
2	O	-0.185
3	C	-0.038
4	C	0.047
5	C	-0.030
6	C	0.021
7	H	-0.026
8	H	-0.000
9	H	-0.006
10	H	-0.002
11	H	0.033
12	H	0.042

	x	y	z	Total
	1.057	3.609	0.000	3.761
CHELPG
AIM
ESP

	x	y	z
x	9.162	3.165	0.000
y	3.165	18.085	0.000
z	0.000	0.000	3.606

<r²>	245.018
(<r²>)^1/2	15.653

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)