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	hartrees
Energy at 0K	-267.757732
Energy at 298.15K	-267.763392
HF Energy	-267.757732
Nuclear repulsion energy	193.578299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3127	6.44
2	A'	3227	3080	3.83
3	A'	3198	3053	5.39
4	A'	3184	3039	3.68
5	A'	3159	3015	4.18
6	A'	2917	2784	111.17
7	A'	1738	1659	177.41
8	A'	1716	1639	88.39
9	A'	1676	1600	10.39
10	A'	1505	1437	6.19
11	A'	1450	1384	1.28
12	A'	1374	1312	1.37
13	A'	1356	1294	2.37
14	A'	1307	1248	4.07
15	A'	1216	1161	11.26
16	A'	1122	1071	111.81
17	A'	996	950	6.95
18	A'	613	585	14.48
19	A'	443	423	0.57
20	A'	392	374	4.82
21	A'	154	147	4.52
22	A"	1077	1028	37.49
23	A"	1060	1012	25.40
24	A"	1018	972	47.88
25	A"	987	943	24.82
26	A"	916	874	13.80
27	A"	667	636	3.98
28	A"	292	279	8.47
29	A"	222	212	0.78
30	A"	104	100	1.59

Atom	x (Å)	y (Å)
C1	-1.085	-1.584
O2	-1.085	-2.817
C3	0.111	-0.743
C4	0.000	0.597
C5	1.119	1.518
C6	0.972	2.849
H7	-2.025	-0.997
H8	1.074	-1.241
H9	-0.996	1.041
H10	2.113	1.080
H11	-0.011	3.310
H12	1.825	3.517

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2325	1.4620	2.4360	3.8052	4.8872	1.1087	2.1862	2.6264	4.1619	5.0106	5.8727
O2	1.2325		2.3942	3.5821	4.8630	6.0278	2.0480	2.6734	3.8585	5.0409	6.2202	6.9704
C3	1.4620	2.3942		1.3444	2.4754	3.6937	2.1512	1.0846	2.0991	2.7073	4.0546	4.5917
C4	2.4360	3.5821	1.3444		1.4491	2.4529	2.5773	2.1290	1.0904	2.1673	2.7129	3.4434
C5	3.8052	4.8630	2.4754	1.4491		1.3388	4.0262	2.7596	2.1678	1.0868	2.1180	2.1199
C6	4.8872	6.0278	3.6937	2.4529	1.3388		4.8762	4.0914	2.6729	2.1052	1.0857	1.0834
H7	1.1087	2.0480	2.1512	2.5773	4.0262	4.8762		3.1091	2.2829	4.6300	4.7548	5.9332
H8	2.1862	2.6734	1.0846	2.1290	2.7596	4.0914	3.1091		3.0811	2.5425	4.6786	4.8168
H9	2.6264	3.8585	2.0991	1.0904	2.1678	2.6729	2.2829	3.0811		3.1092	2.4739	3.7539
H10	4.1619	5.0409	2.7073	2.1673	1.0868	2.1052	4.6300	2.5425	3.1092		3.0796	2.4540
H11	5.0106	6.2202	4.0546	2.7129	2.1180	1.0857	4.7548	4.6786	2.4739	3.0796		1.8478
H12	5.8727	6.9704	4.5917	3.4434	2.1199	1.0834	5.9332	4.8168	3.7539	2.4540	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.401	C1	C3	H8	117.522
O2	C1	C3	125.164	O2	C1	H7	121.944
C3	C1	H7	112.892	C3	C4	C5	124.741
C3	C4	H9	118.742	C4	C3	H8	122.077
C4	C5	C6	123.200	C4	C5	H10	116.728
C5	C4	H9	116.517	C5	C6	H11	121.394
C5	C6	H12	121.779	C6	C5	H10	120.072
H11	C6	H12	116.827

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: mPW1PW91/3-21G

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	0.238
2	O	-0.450
3	C	-0.300
4	C	-0.198
5	C	-0.226
6	C	-0.407
7	H	0.176
8	H	0.243
9	H	0.233
10	H	0.235
11	H	0.224
12	H	0.232

	x	y	z	Total
	0.979	3.793	0.000	3.917
CHELPG
AIM
ESP

	x	y	z
x	7.374	2.590	0.000
y	2.590	16.122	0.000
z	0.000	0.000	2.300

<r²>	241.721
(<r²>)^1/2	15.547

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)