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	hartrees
Energy at 0K	-269.078691
Energy at 298.15K	-269.084134
HF Energy	-269.078691
Nuclear repulsion energy	193.234029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3142	6.43
2	A'	3093	3072	6.60
3	A'	3077	3055	5.00
4	A'	3071	3050	7.28
5	A'	3044	3023	5.82
6	A'	2765	2746	115.90
7	A'	1701	1689	292.72
8	A'	1634	1623	69.07
9	A'	1596	1585	26.19
10	A'	1408	1398	4.72
11	A'	1359	1350	0.07
12	A'	1282	1273	2.31
13	A'	1273	1265	2.06
14	A'	1221	1213	4.97
15	A'	1162	1154	18.91
16	A'	1103	1095	106.77
17	A'	939	933	5.00
18	A'	585	581	14.89
19	A'	422	419	0.59
20	A'	372	369	3.49
21	A'	144	143	5.09
22	A"	1020	1012	45.49
23	A"	984	977	1.73
24	A"	955	948	11.12
25	A"	919	913	25.81
26	A"	859	853	7.73
27	A"	637	633	2.30
28	A"	281	279	5.73
29	A"	214	212	1.30
30	A"	95	94	2.15

Atom	x (Å)	y (Å)
C1	-1.086	-1.597
O2	-1.069	-2.819
C3	0.103	-0.747
C4	0.000	0.604
C5	1.113	1.522
C6	0.971	2.861
H7	-2.057	-1.033
H8	1.074	-1.250
H9	-1.004	1.045
H10	2.116	1.085
H11	-0.017	3.325
H12	1.833	3.528

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2222	1.4618	2.4544	3.8169	4.9101	1.1228	2.1879	2.6439	4.1771	5.0370	5.8982
O2	1.2222		2.3805	3.5861	4.8591	6.0355	2.0412	2.6561	3.8653	5.0384	6.2336	6.9791
C3	1.4618	2.3805		1.3549	2.4841	3.7111	2.1790	1.0932	2.1070	2.7219	4.0739	4.6119
C4	2.4544	3.5861	1.3549		1.4432	2.4573	2.6291	2.1420	1.0972	2.1700	2.7212	3.4511
C5	3.8169	4.8591	2.4841	1.4432		1.3462	4.0722	2.7722	2.1706	1.0941	2.1277	2.1310
C6	4.9101	6.0355	3.7111	2.4573	1.3462		4.9333	4.1119	2.6832	2.1130	1.0919	1.0895
H7	1.1228	2.0412	2.1790	2.6291	4.0722	4.9333		3.1385	2.3302	4.6800	4.8122	5.9948
H8	2.1879	2.6561	1.0932	2.1420	2.7722	4.1119	3.1385		3.0962	2.5566	4.7029	4.8376
H9	2.6439	3.8653	2.1070	1.0972	2.1706	2.6832	2.3302	3.0962		3.1207	2.4842	3.7700
H10	4.1771	5.0384	2.7219	2.1700	1.0941	2.1130	4.6800	2.5566	3.1207		3.0933	2.4596
H11	5.0370	6.2336	4.0739	2.7212	2.1277	1.0919	4.8122	4.7029	2.4842	3.0933		1.8609
H12	5.8982	6.9791	4.6119	3.4511	2.1310	1.0895	5.9948	4.8376	3.7700	2.4596	1.8609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.199	C1	C3	H8	117.079
O2	C1	C3	124.743	O2	C1	H7	120.958
C3	C1	H7	114.299	C3	C4	C5	125.168
C3	C4	H9	118.095	C4	C3	H8	121.722
C4	C5	C6	123.479	C4	C5	H10	116.908
C5	C4	H9	116.737	C5	C6	H11	121.195
C5	C6	H12	121.711	C6	C5	H10	119.612
H11	C6	H12	117.094

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBEultrafine/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	0.109
2	O	-0.235
3	C	-0.098
4	C	-0.055
5	C	-0.052
6	C	-0.225
7	H	0.023
8	H	0.106
9	H	0.092
10	H	0.107
11	H	0.109
12	H	0.120

	x	y	z	Total
	1.099	3.915	0.000	4.066
CHELPG
AIM
ESP

	x	y	z
x	9.593	3.300	0.000
y	3.300	18.799	0.000
z	0.000	0.000	4.913

<r²>	243.159
(<r²>)^1/2	15.594

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)