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	hartrees
Energy at 0K	-269.191599
Energy at 298.15K	-269.197182
HF Energy	-268.853591
Nuclear repulsion energy	194.176623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3124	6.40
2	A'	3193	3063	4.53
3	A'	3177	3048	5.35
4	A'	3163	3034	5.75
5	A'	3147	3019	4.78
6	A'	2902	2784	98.05
7	A'	1746	1675	314.95
8	A'	1695	1626	48.67
9	A'	1646	1579	20.09
10	A'	1466	1406	4.34
11	A'	1417	1360	0.14
12	A'	1331	1277	2.02
13	A'	1323	1269	1.93
14	A'	1269	1217	2.77
15	A'	1200	1151	32.21
16	A'	1129	1084	105.06
17	A'	970	931	3.84
18	A'	604	579	14.58
19	A'	433	415	0.73
20	A'	385	370	3.91
21	A'	150	144	6.05
22	A"	1058	1015	46.45
23	A"	1028	986	3.88
24	A"	997	957	13.19
25	A"	966	926	27.97
26	A"	886	850	7.66
27	A"	661	634	2.55
28	A"	287	275	7.02
29	A"	215	206	1.47
30	A"	97	93	2.81

Atom	x (Å)	y (Å)
C1	-1.095	-1.585
O2	-1.080	-2.799
C3	0.100	-0.742
C4	0.000	0.599
C5	1.122	1.511
C6	0.984	2.842
H7	-2.052	-1.028
H8	1.059	-1.244
H9	-0.991	1.043
H10	2.113	1.073
H11	0.005	3.303
H12	1.840	3.500

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2142	1.4620	2.4429	3.8083	4.8907	1.1079	2.1805	2.6304	4.1659	5.0102	5.8708
O2	1.2142		2.3716	3.5656	4.8408	6.0070	2.0201	2.6449	3.8435	5.0192	6.1979	6.9429
C3	1.4620	2.3716		1.3447	2.4747	3.6916	2.1713	1.0825	2.0924	2.7106	4.0461	4.5849
C4	2.4429	3.5656	1.3447		1.4465	2.4495	2.6192	2.1256	1.0861	2.1655	2.7040	3.4352
C5	3.8083	4.8408	2.4747	1.4465		1.3377	4.0656	2.7562	2.1646	1.0832	2.1111	2.1138
C6	4.8907	6.0070	3.6916	2.4495	1.3377		4.9192	4.0868	2.6713	2.0985	1.0816	1.0794
H7	1.1079	2.0201	2.1713	2.6192	4.0656	4.9192		3.1190	2.3277	4.6655	4.7952	5.9710
H8	2.1805	2.6449	1.0825	2.1256	2.7562	4.0868	3.1190		3.0717	2.5456	4.6674	4.8077
H9	2.6304	3.8435	2.0924	1.0861	2.1646	2.6713	2.3277	3.0717		3.1041	2.4695	3.7481
H10	4.1659	5.0192	2.7106	2.1655	1.0832	2.0985	4.6655	2.5456	3.1041		3.0681	2.4419
H11	5.0102	6.1979	4.0461	2.7040	2.1111	1.0816	4.7952	4.6674	2.4695	3.0681		1.8450
H12	5.8708	6.9429	4.5849	3.4352	2.1138	1.0794	5.9710	4.8077	3.7481	2.4419	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.943	C1	C3	H8	117.170
O2	C1	C3	124.536	O2	C1	H7	120.839
C3	C1	H7	114.625	C3	C4	C5	124.851
C3	C4	H9	118.419	C4	C3	H8	121.887
C4	C5	C6	123.176	C4	C5	H10	117.018
C5	C4	H9	116.729	C5	C6	H11	121.158
C5	C6	H12	121.604	C6	C5	H10	119.805
H11	C6	H12	117.239

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP/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	0.101
2	O	-0.260
3	C	-0.130
4	C	-0.092
5	C	-0.064
6	C	-0.290
7	H	0.057
8	H	0.144
9	H	0.127
10	H	0.140
11	H	0.130
12	H	0.137

	x	y	z	Total
	0.955	3.852	0.000	3.969
CHELPG
AIM
ESP

	x	y	z
x	8.864	2.802	0.000
y	2.802	17.530	0.000
z	0.000	0.000	4.833

<r²>	241.366
(<r²>)^1/2	15.536

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)