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	hartrees
Energy at 0K	-269.118867
Energy at 298.15K	-269.124407
HF Energy	-268.823370
Nuclear repulsion energy	193.679211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3255	8.82
2	A'	3190	3190	6.13
3	A'	3176	3176	6.23
4	A'	3161	3161	6.82
5	A'	3144	3144	6.35
6	A'	2895	2895	113.30
7	A'	1755	1755	303.17
8	A'	1697	1697	43.89
9	A'	1646	1646	17.88
10	A'	1463	1463	4.43
11	A'	1419	1419	0.21
12	A'	1328	1328	1.89
13	A'	1321	1321	2.39
14	A'	1266	1266	2.68
15	A'	1197	1197	27.73
16	A'	1126	1126	104.54
17	A'	968	968	4.31
18	A'	603	603	14.77
19	A'	432	432	0.68
20	A'	385	385	4.26
21	A'	149	149	5.69
22	A"	1052	1052	48.65
23	A"	1023	1023	7.75
24	A"	988	988	9.03
25	A"	947	947	32.38
26	A"	871	871	7.64
27	A"	653	653	2.79
28	A"	283	283	7.41
29	A"	208	208	1.26
30	A"	96	96	2.51

Atom	x (Å)	y (Å)
C1	-1.102	-1.590
O2	-1.085	-2.804
C3	0.097	-0.744
C4	0.000	0.601
C5	1.127	1.514
C6	0.993	2.849
H7	-2.062	-1.030
H8	1.057	-1.251
H9	-0.992	1.050
H10	2.119	1.071
H11	0.013	3.315
H12	1.853	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2140	1.4675	2.4525	3.8218	4.9082	1.1117	2.1850	2.6422	4.1787	5.0304	5.8906
O2	1.2140		2.3754	3.5737	4.8520	6.0225	2.0257	2.6456	3.8550	5.0288	6.2170	6.9603
C3	1.4675	2.3754		1.3481	2.4819	3.7024	2.1775	1.0856	2.0985	2.7176	4.0597	4.5980
C4	2.4525	3.5737	1.3481		1.4509	2.4573	2.6283	2.1323	1.0893	2.1711	2.7143	3.4456
C5	3.8218	4.8520	2.4819	1.4509		1.3414	4.0792	2.7661	2.1702	1.0863	2.1177	2.1197
C6	4.9082	6.0225	3.7024	2.4573	1.3414		4.9364	4.1003	2.6789	2.1043	1.0847	1.0825
H7	1.1117	2.0257	2.1775	2.6283	4.0792	4.9364		3.1263	2.3380	4.6793	4.8146	5.9909
H8	2.1850	2.6456	1.0856	2.1323	2.7661	4.1003	3.1263		3.0812	2.5542	4.6839	4.8231
H9	2.6422	3.8550	2.0985	1.0893	2.1702	2.6789	2.3380	3.0812		3.1120	2.4786	3.7587
H10	4.1787	5.0288	2.7176	2.1711	1.0863	2.1043	4.6793	2.5542	3.1120		3.0773	2.4488
H11	5.0304	6.2170	4.0597	2.7143	2.1177	1.0847	4.8146	4.6839	2.4786	3.0773		1.8494
H12	5.8906	6.9603	4.5980	3.4456	2.1197	1.0825	5.9909	4.8231	3.7587	2.4488	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.098	C1	C3	H8	116.911
O2	C1	C3	124.435	O2	C1	H7	121.086
C3	C1	H7	114.479	C3	C4	C5	124.881
C3	C4	H9	118.467	C4	C3	H8	121.991
C4	C5	C6	123.239	C4	C5	H10	116.947
C5	C4	H9	116.652	C5	C6	H11	121.236
C5	C6	H12	121.604	C6	C5	H10	119.814
H11	C6	H12	117.160

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP/6-311G**

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	0.191
2	O	-0.291
3	C	-0.164
4	C	-0.068
5	C	-0.116
6	C	-0.171
7	H	0.060
8	H	0.113
9	H	0.105
10	H	0.107
11	H	0.112
12	H	0.121

	x	y	z	Total
	0.898	3.708	0.000	3.815
CHELPG
AIM
ESP

	x	y	z
x	8.377	2.633	0.000
y	2.633	16.994	0.000
z	0.000	0.000	3.990

<r²>	242.487
(<r²>)^1/2	15.572

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)