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	hartrees
Energy at 0K	-269.210881
Energy at 298.15K	-269.216394
HF Energy	-269.210881
Nuclear repulsion energy	194.098894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3139	6.78
2	A'	3217	3078	4.28
3	A'	3199	3060	6.72
4	A'	3183	3045	5.84
5	A'	3164	3027	6.73
6	A'	2929	2802	93.45
7	A'	1807	1728	435.92
8	A'	1728	1653	68.09
9	A'	1677	1604	30.58
10	A'	1459	1395	4.39
11	A'	1407	1346	0.39
12	A'	1324	1267	2.89
13	A'	1318	1261	2.09
14	A'	1263	1208	4.06
15	A'	1202	1150	32.12
16	A'	1144	1094	107.75
17	A'	967	925	6.32
18	A'	599	573	16.31
19	A'	431	412	0.34
20	A'	377	361	4.59
21	A'	143	136	6.76
22	A"	1052	1006	51.39
23	A"	1024	980	4.33
24	A"	991	948	21.22
25	A"	966	924	28.93
26	A"	883	844	10.15
27	A"	654	625	3.25
28	A"	283	271	8.28
29	A"	211	202	1.78
30	A"	97	93	3.01

Atom	x (Å)	y (Å)
C1	-1.092	-1.585
O2	-1.078	-2.799
C3	0.102	-0.745
C4	0.000	0.598
C5	1.120	1.512
C6	0.980	2.844
H7	-2.055	-1.033
H8	1.062	-1.250
H9	-0.994	1.043
H10	2.114	1.073
H11	-0.001	3.308
H12	1.838	3.505

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2141	1.4599	2.4407	3.8063	4.8896	1.1102	2.1808	2.6298	4.1654	5.0129	5.8731
O2	1.2141		2.3688	3.5635	4.8392	6.0062	2.0187	2.6422	3.8430	5.0185	6.2009	6.9456
C3	1.4599	2.3688		1.3461	2.4761	3.6943	2.1762	1.0856	2.0969	2.7124	4.0536	4.5907
C4	2.4407	3.5635	1.3461		1.4462	2.4506	2.6237	2.1310	1.0896	2.1673	2.7100	3.4395
C5	3.8063	4.8392	2.4761	1.4462		1.3389	4.0698	2.7624	2.1662	1.0865	2.1168	2.1181
C6	4.8896	6.0062	3.6943	2.4506	1.3389		4.9237	4.0941	2.6723	2.1024	1.0851	1.0829
H7	1.1102	2.0187	2.1762	2.6237	4.0698	4.9237		3.1255	2.3314	4.6717	4.8023	5.9791
H8	2.1808	2.6422	1.0856	2.1310	2.7624	4.0941	3.1255		3.0801	2.5501	4.6796	4.8175
H9	2.6298	3.8430	2.0969	1.0896	2.1662	2.6723	2.3314	3.0801		3.1089	2.4730	3.7525
H10	4.1654	5.0185	2.7124	2.1673	1.0865	2.1024	4.6717	2.5501	3.1089		3.0766	2.4474
H11	5.0129	6.2009	4.0536	2.7100	2.1168	1.0851	4.8023	4.6796	2.4730	3.0766		1.8489
H12	5.8731	6.9456	4.5907	3.4395	2.1181	1.0829	5.9791	4.8175	3.7525	2.4474	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.815	C1	C3	H8	117.140
O2	C1	C3	124.452	O2	C1	H7	120.509
C3	C1	H7	115.039	C3	C4	C5	124.898
C3	C4	H9	118.455	C4	C3	H8	122.045
C4	C5	C6	123.212	C4	C5	H10	116.963
C5	C4	H9	116.647	C5	C6	H11	121.325
C5	C6	H12	121.637	C6	C5	H10	119.826
H11	C6	H12	117.037

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B1B95/6-31+G**

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	0.024
2	O	-0.399
3	C	-0.044
4	C	-0.097
5	C	-0.045
6	C	-0.347
7	H	0.116
8	H	0.167
9	H	0.152
10	H	0.156
11	H	0.155
12	H	0.163

	x	y	z	Total
	0.992	4.208	0.000	4.324
CHELPG
AIM
ESP

	x	y	z
x	8.842	2.949	0.000
y	2.949	18.574	0.000
z	0.000	0.000	5.342

<r²>	241.496
(<r²>)^1/2	15.540

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)