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	hartrees
Energy at 0K	-266.353746
Energy at 298.15K	-266.359293
HF Energy	-266.353746
Nuclear repulsion energy	193.762883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3126	2.36
2	A'	3121	3065	2.18
3	A'	3090	3034	2.24
4	A'	3085	3029	3.01
5	A'	3038	2983	3.67
6	A'	2738	2689	117.07
7	A'	1708	1677	141.99
8	A'	1670	1640	93.87
9	A'	1633	1604	8.24
10	A'	1443	1417	9.40
11	A'	1394	1369	1.59
12	A'	1314	1291	1.83
13	A'	1298	1275	1.89
14	A'	1255	1232	11.63
15	A'	1184	1162	0.24
16	A'	1121	1100	97.78
17	A'	970	952	9.87
18	A'	596	585	12.88
19	A'	439	432	0.67
20	A'	380	373	4.00
21	A'	147	145	3.64
22	A"	1038	1019	18.40
23	A"	1019	1000	43.06
24	A"	968	950	34.89
25	A"	932	915	26.51
26	A"	882	866	16.88
27	A"	648	637	3.95
28	A"	298	292	6.41
29	A"	225	221	0.75
30	A"	105	103	0.79

Atom	x (Å)	y (Å)
C1	-1.034	-1.596
O2	-1.035	-2.831
C3	0.141	-0.748
C4	0.000	0.592
C5	1.079	1.536
C6	0.890	2.864
H7	-1.985	-0.988
H8	1.125	-1.232
H9	-1.023	1.006
H10	2.097	1.123
H11	-0.121	3.288
H12	1.725	3.570

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2348	1.4496	2.4204	3.7785	4.8576	1.1288	2.1899	2.6021	4.1475	4.9689	5.8573
O2	1.2348		2.3918	3.5759	4.8515	6.0113	2.0738	2.6872	3.8368	5.0440	6.1868	6.9708
C3	1.4496	2.3918		1.3476	2.4690	3.6888	2.1401	1.0962	2.1054	2.7069	4.0447	4.5997
C4	2.4204	3.5759	1.3476		1.4337	2.4400	2.5374	2.1428	1.1038	2.1636	2.6987	3.4418
C5	3.7785	4.8515	2.4690	1.4337		1.3414	3.9701	2.7679	2.1683	1.0987	2.1241	2.1345
C6	4.8576	6.0113	3.6888	2.4400	1.3414		4.8069	4.1023	2.6672	2.1185	1.0969	1.0937
H7	1.1288	2.0738	2.1401	2.5374	3.9701	4.8069		3.1199	2.2138	4.5962	4.6647	5.8776
H8	2.1899	2.6872	1.0962	2.1428	2.7679	4.1023	3.1199		3.1019	2.5475	4.6885	4.8393
H9	2.6021	3.8368	2.1054	1.1038	2.1683	2.6672	2.2138	3.1019		3.1229	2.4541	3.7591
H10	4.1475	5.0440	2.7069	2.1636	1.0987	2.1185	4.5962	2.5475	3.1229		3.1001	2.4754
H11	4.9689	6.1868	4.0447	2.6987	2.1241	1.0969	4.6647	4.6885	2.4541	3.1001		1.8679
H12	5.8573	6.9708	4.5997	3.4418	2.1345	1.0937	5.8776	4.8393	3.7591	2.4754	1.8679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	119.789	C1	C3	H8	118.017
O2	C1	C3	125.809	O2	C1	H7	122.598
C3	C1	H7	111.593	C3	C4	C5	125.149
C3	C4	H9	118.033	C4	C3	H8	122.195
C4	C5	C6	123.066	C4	C5	H10	116.762
C5	C4	H9	116.818	C5	C6	H11	120.853
C5	C6	H12	122.129	C6	C5	H10	120.172
H11	C6	H12	117.018

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: LSDA/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	0.171
2	O	-0.388
3	C	-0.258
4	C	-0.185
5	C	-0.200
6	C	-0.403
7	H	0.153
8	H	0.226
9	H	0.217
10	H	0.222
11	H	0.218
12	H	0.226

	x	y	z	Total
	1.133	3.713	0.000	3.882
CHELPG
AIM
ESP

	x	y	z
x	7.789	2.702	0.000
y	2.702	16.564	0.000
z	0.000	0.000	2.357

<r²>	240.208
(<r²>)^1/2	15.499

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)