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	hartrees
Energy at 0K	-269.112696
Energy at 298.15K	-269.118267
HF Energy	-269.112696
Nuclear repulsion energy	194.711301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3248	4.59
2	A'	3184	3184	3.65
3	A'	3167	3167	4.57
4	A'	3154	3154	4.78
5	A'	3137	3137	3.95
6	A'	2886	2886	87.94
7	A'	1795	1795	417.64
8	A'	1709	1709	72.14
9	A'	1662	1662	33.14
10	A'	1453	1453	5.07
11	A'	1409	1409	0.09
12	A'	1322	1322	2.53
13	A'	1317	1317	2.39
14	A'	1260	1260	4.47
15	A'	1198	1198	31.25
16	A'	1137	1137	111.47
17	A'	965	965	5.36
18	A'	604	604	16.29
19	A'	434	434	0.56
20	A'	384	384	4.15
21	A'	148	148	6.42
22	A"	1056	1056	44.39
23	A"	1031	1031	3.68
24	A"	997	997	22.32
25	A"	969	969	22.55
26	A"	892	892	8.75
27	A"	660	660	2.77
28	A"	288	288	7.35
29	A"	214	214	1.79
30	A"	96	96	3.01

Atom	x (Å)	y (Å)
C1	-1.082	-1.585
O2	-1.068	-2.792
C3	0.106	-0.742
C4	0.000	0.595
C5	1.112	1.512
C6	0.965	2.837
H7	-2.045	-1.029
H8	1.069	-1.243
H9	-0.996	1.034
H10	2.108	1.078
H11	-0.018	3.294
H12	1.817	3.504

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2063	1.4575	2.4341	3.7959	4.8740	1.1118	2.1788	2.6209	4.1559	4.9945	5.8580
O2	1.2063		2.3619	3.5508	4.8241	5.9851	2.0154	2.6393	3.8264	5.0059	6.1758	6.9258
C3	1.4575	2.3619		1.3414	2.4683	3.6815	2.1703	1.0852	2.0911	2.7054	4.0386	4.5786
C4	2.4341	3.5508	1.3414		1.4414	2.4417	2.6110	2.1263	1.0890	2.1625	2.6996	3.4307
C5	3.7959	4.8241	2.4683	1.4414		1.3339	4.0523	2.7551	2.1621	1.0861	2.1107	2.1139
C6	4.8740	5.9851	3.6815	2.4417	1.3339		4.8999	4.0820	2.6648	2.0981	1.0843	1.0820
H7	1.1118	2.0154	2.1703	2.6110	4.0523	4.8999		3.1215	2.3139	4.6565	4.7746	5.9554
H8	2.1788	2.6393	1.0852	2.1263	2.7551	4.0820	3.1215		3.0746	2.5427	4.6659	4.8062
H9	2.6209	3.8264	2.0911	1.0890	2.1621	2.6648	2.3139	3.0746		3.1047	2.4629	3.7444
H10	4.1559	5.0059	2.7054	2.1625	1.0861	2.0981	4.6565	2.5427	3.1047		3.0712	2.4440
H11	4.9945	6.1758	4.0386	2.6996	2.1107	1.0843	4.7746	4.6659	2.4629	3.0712		1.8473
H12	5.8580	6.9258	4.5786	3.4307	2.1139	1.0820	5.9554	4.8062	3.7444	2.4440	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.785	C1	C3	H8	117.187
O2	C1	C3	124.655	O2	C1	H7	120.729
C3	C1	H7	114.616	C3	C4	C5	124.950
C3	C4	H9	118.344	C4	C3	H8	122.028
C4	C5	C6	123.182	C4	C5	H10	116.953
C5	C4	H9	116.706	C5	C6	H11	121.235
C5	C6	H12	121.736	C6	C5	H10	119.865
H11	C6	H12	117.028

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.306
2	O	-0.673
3	C	-0.211
4	C	0.335
5	C	0.040
6	C	-0.446
7	H	0.083
8	H	0.108
9	H	0.104
10	H	0.103
11	H	0.120
12	H	0.131

	x	y	z	Total
	1.029	4.132	0.000	4.258
CHELPG
AIM
ESP

	x	y	z
x	9.452	3.057	0.000
y	3.057	18.627	0.000
z	0.000	0.000	6.165

<r²>	240.001
(<r²>)^1/2	15.492

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)