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	hartrees
Energy at 0K	-269.211043
Energy at 298.15K	-269.216553
HF Energy	-269.211043
Nuclear repulsion energy	193.635843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3126	8.71
2	A'	3203	3065	6.21
3	A'	3184	3046	6.60
4	A'	3175	3038	9.07
5	A'	3153	3016	7.00
6	A'	2899	2773	115.96
7	A'	1806	1727	331.55
8	A'	1721	1647	60.23
9	A'	1673	1601	25.72
10	A'	1471	1407	3.96
11	A'	1429	1367	0.36
12	A'	1335	1277	2.65
13	A'	1329	1271	2.01
14	A'	1273	1218	3.47
15	A'	1206	1154	26.74
16	A'	1141	1092	107.18
17	A'	972	930	5.99
18	A'	602	576	15.92
19	A'	432	413	0.50
20	A'	381	364	4.34
21	A'	147	141	5.58
22	A"	1058	1012	40.14
23	A"	1023	979	5.40
24	A"	991	948	12.17
25	A"	955	914	32.97
26	A"	880	842	7.90
27	A"	654	625	2.07
28	A"	284	271	6.56
29	A"	216	206	1.22
30	A"	98	94	2.61

Atom	x (Å)	y (Å)
C1	-1.095	-1.592
O2	-1.078	-2.807
C3	0.099	-0.745
C4	0.000	0.601
C5	1.121	1.516
C6	0.984	2.851
H7	-2.060	-1.033
H8	1.063	-1.251
H9	-0.996	1.048
H10	2.117	1.075
H11	0.003	3.321
H12	1.844	3.514

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2160	1.4635	2.4504	3.8171	4.9049	1.1149	2.1845	2.6419	4.1753	5.0342	5.8911
O2	1.2160		2.3746	3.5745	4.8510	6.0225	2.0280	2.6470	3.8568	5.0289	6.2236	6.9643
C3	1.4635	2.3746		1.3495	2.4818	3.7036	2.1779	1.0884	2.1018	2.7183	4.0680	4.6029
C4	2.4504	3.5745	1.3495		1.4476	2.4561	2.6288	2.1351	1.0923	2.1701	2.7209	3.4480
C5	3.8171	4.8510	2.4818	1.4476		1.3418	4.0763	2.7681	2.1684	1.0895	2.1235	2.1245
C6	4.9049	6.0225	3.7036	2.4561	1.3418		4.9343	4.1030	2.6776	2.1066	1.0880	1.0860
H7	1.1149	2.0280	2.1779	2.6288	4.0763	4.9343		3.1302	2.3373	4.6791	4.8181	5.9927
H8	2.1845	2.6470	1.0884	2.1351	2.7681	4.1030	3.1302		3.0868	2.5545	4.6939	4.8289
H9	2.6419	3.8568	2.1018	1.0923	2.1684	2.6776	2.3373	3.0868		3.1138	2.4829	3.7610
H10	4.1753	5.0289	2.7183	2.1701	1.0895	2.1066	4.6791	2.5545	3.1138		3.0849	2.4540
H11	5.0342	6.2236	4.0680	2.7209	2.1235	1.0880	4.8181	4.6939	2.4829	3.0849		1.8510
H12	5.8911	6.9643	4.6029	3.4480	2.1245	1.0860	5.9927	4.8289	3.7610	2.4540	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.114	C1	C3	H8	116.979
O2	C1	C3	124.540	O2	C1	H7	120.865
C3	C1	H7	114.595	C3	C4	C5	125.029
C3	C4	H9	118.422	C4	C3	H8	121.907
C4	C5	C6	123.367	C4	C5	H10	116.890
C5	C4	H9	116.549	C5	C6	H11	121.497
C5	C6	H12	121.761	C6	C5	H10	119.743
H11	C6	H12	116.742

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3PW91/6-31G*

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	0.217
2	O	-0.419
3	C	-0.203
4	C	-0.131
5	C	-0.095
6	C	-0.385
7	H	0.121
8	H	0.184
9	H	0.172
10	H	0.175
11	H	0.180
12	H	0.185

	x	y	z	Total
	1.014	3.925	0.000	4.053
CHELPG
AIM
ESP

	x	y	z
x	8.137	2.866	0.000
y	2.866	17.055	0.000
z	0.000	0.000	3.111

<r²>	241.874
(<r²>)^1/2	15.552

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)