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	hartrees
Energy at 0K	-269.140567
Energy at 298.15K	-269.146189
HF Energy	-269.140567
Nuclear repulsion energy	192.928310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3140	12.01
2	A'	3212	3076	7.15
3	A'	3189	3054	8.37
4	A'	3178	3044	8.84
5	A'	3155	3022	7.31
6	A'	2956	2831	107.67
7	A'	1722	1649	23.42
8	A'	1713	1641	341.26
9	A'	1666	1596	1.53
10	A'	1492	1429	8.93
11	A'	1433	1373	4.86
12	A'	1362	1305	1.27
13	A'	1346	1289	2.90
14	A'	1306	1250	2.01
15	A'	1230	1178	28.11
16	A'	1164	1114	94.03
17	A'	991	950	7.94
18	A'	611	585	17.07
19	A'	442	424	0.58
20	A'	387	370	5.52
21	A'	151	145	6.09
22	A"	1069	1024	56.08
23	A"	1037	993	0.11
24	A"	1011	969	43.59
25	A"	988	946	21.05
26	A"	911	872	11.80
27	A"	664	636	3.01
28	A"	285	273	8.57
29	A"	224	215	1.32
30	A"	103	98	3.10

Atom	x (Å)	y (Å)
C1	-1.114	-1.575
O2	-1.102	-2.817
C3	0.082	-0.744
C4	0.000	0.608
C5	1.136	1.507
C6	1.023	2.848
H7	-2.075	-1.024
H8	1.041	-1.257
H9	-0.989	1.072
H10	2.124	1.048
H11	0.053	3.339
H12	1.894	3.495

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2427	1.4556	2.4503	3.8149	4.9118	1.1074	2.1774	2.6490	4.1665	5.0500	5.8945
O2	1.2427		2.3873	3.5981	4.8685	6.0507	2.0398	2.6502	3.8904	5.0344	6.2634	6.9870
C3	1.4556	2.3873		1.3544	2.4851	3.7133	2.1745	1.0874	2.1075	2.7169	4.0828	4.6100
C4	2.4503	3.5981	1.3544		1.4484	2.4627	2.6399	2.1356	1.0920	2.1689	2.7313	3.4528
C5	3.8149	4.8685	2.4851	1.4484		1.3463	4.0883	2.7651	2.1688	1.0889	2.1284	2.1280
C6	4.9118	6.0507	3.7133	2.4627	1.3463		4.9592	4.1050	2.6841	2.1096	1.0872	1.0847
H7	1.1074	2.0398	2.1745	2.6399	4.0883	4.9592		3.1238	2.3605	4.6821	4.8544	6.0145
H8	2.1774	2.6502	1.0874	2.1356	2.7651	4.1050	3.1238		3.0886	2.5470	4.7006	4.8279
H9	2.6490	3.8904	2.1075	1.0920	2.1688	2.6841	2.3605	3.0886		3.1126	2.4952	3.7661
H10	4.1665	5.0344	2.7169	2.1689	1.0889	2.1096	4.6821	2.5470	3.1126		3.0878	2.4574
H11	5.0500	6.2634	4.0828	2.7313	2.1284	1.0872	4.8544	4.7006	2.4952	3.0878		1.8476
H12	5.8945	6.9870	4.6100	3.4528	2.1280	1.0847	6.0145	4.8279	3.7661	2.4574	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.337	C1	C3	H8	117.052
O2	C1	C3	124.247	O2	C1	H7	120.340
C3	C1	H7	115.413	C3	C4	C5	124.880
C3	C4	H9	118.575	C4	C3	H8	121.610
C4	C5	C6	123.537	C4	C5	H10	116.771
C5	C4	H9	116.545	C5	C6	H11	121.633
C5	C6	H12	121.805	C6	C5	H10	119.692
H11	C6	H12	116.562

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	0.169
2	O	-0.420
3	C	-0.172
4	C	-0.134
5	C	-0.101
6	C	-0.348
7	H	0.133
8	H	0.187
9	H	0.172
10	H	0.174
11	H	0.169
12	H	0.172

	x	y	z	Total
	1.096	4.340	0.000	4.476
CHELPG
AIM
ESP

	x	y	z
x	7.985	3.052	0.000
y	3.052	17.424	0.000
z	0.000	0.000	2.773

<r²>	243.729
(<r²>)^1/2	15.612

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)