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	hartrees
Energy at 0K	-267.757732
Energy at 298.15K	-267.763378
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	3111	6.44
2	A'	3227	3064	3.83
3	A'	3198	3037	5.39
4	A'	3184	3023	3.68
5	A'	3159	3000	4.18
6	A'	2917	2770	111.17
7	A'	1738	1650	177.41
8	A'	1716	1630	88.39
9	A'	1676	1592	10.39
10	A'	1505	1430	6.19
11	A'	1450	1377	1.28
12	A'	1374	1305	1.37
13	A'	1356	1288	2.37
14	A'	1307	1241	4.07
15	A'	1216	1155	11.26
16	A'	1122	1065	111.81
17	A'	996	946	6.95
18	A'	613	582	14.48
19	A'	443	421	0.57
20	A'	392	372	4.82
21	A'	154	146	4.52
22	A"	1077	1023	37.49
23	A"	1060	1006	25.40
24	A"	1018	967	47.88
25	A"	987	938	24.82
26	A"	916	869	13.80
27	A"	667	633	3.98
28	A"	292	278	8.47
29	A"	222	211	0.78
30	A"	104	99	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)