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	hartrees
Energy at 0K	-47.813792
Energy at 298.15K	-47.819299
HF Energy	-47.813792
Nuclear repulsion energy	101.677542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3245	18.34
2	A'	3180	3180	14.22
3	A'	3168	3168	12.49
4	A'	3148	3148	25.41
5	A'	3142	3142	6.88
6	A'	2914	2914	114.34
7	A'	1785	1785	445.97
8	A'	1720	1720	41.99
9	A'	1660	1660	35.86
10	A'	1463	1463	3.80
11	A'	1424	1424	0.59
12	A'	1331	1331	1.90
13	A'	1324	1324	2.30
14	A'	1268	1268	1.71
15	A'	1194	1194	35.63
16	A'	1117	1117	116.24
17	A'	964	964	4.89
18	A'	601	601	15.58
19	A'	428	428	0.93
20	A'	387	387	4.70
21	A'	154	154	6.76
22	A"	1044	1044	42.50
23	A"	1020	1020	5.64
24	A"	989	989	42.80
25	A"	966	966	29.55
26	A"	872	872	10.17
27	A"	650	650	2.53
28	A"	279	279	7.95
29	A"	202	202	1.27
30	A"	97	97	3.39

Atom	x (Å)	y (Å)
C1	-1.125	-1.587
O2	-1.115	-2.805
C3	0.093	-0.744
C4	0.000	0.602
C5	1.152	1.511
C6	1.024	2.848
H7	-2.087	-1.025
H8	1.053	-1.259
H9	-0.990	1.065
H10	2.142	1.055
H11	0.046	3.326
H12	1.893	3.501

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2180	1.4814	2.4612	3.8447	4.9286	1.1143	2.2027	2.6561	4.2012	5.0507	5.9162
O2	1.2180		2.3892	3.5849	4.8753	6.0446	2.0279	2.6631	3.8727	5.0503	6.2401	6.9873
C3	1.4814	2.3892		1.3491	2.4911	3.7108	2.1984	1.0897	2.1087	2.7262	4.0703	4.6111
C4	2.4612	3.5849	1.3491		1.4672	2.4688	2.6466	2.1385	1.0931	2.1890	2.7245	3.4628
C5	3.8447	4.8753	2.4911	1.4672		1.3430	4.1138	2.7721	2.1873	1.0903	2.1254	2.1239
C6	4.9286	6.0446	3.7108	2.4688	1.3430		4.9685	4.1074	2.6898	2.1129	1.0894	1.0869
H7	1.1143	2.0279	2.1984	2.6466	4.1138	4.9685		3.1491	2.3613	4.7128	4.8460	6.0278
H8	2.2027	2.6631	1.0897	2.1385	2.7721	4.1074	3.1491		3.0949	2.5572	4.6947	4.8340
H9	2.6561	3.8727	2.1087	1.0931	2.1873	2.6898	2.3613	3.0949		3.1316	2.4864	3.7743
H10	4.2012	5.0503	2.7262	2.1890	1.0903	2.1129	4.7128	2.5572	3.1316		3.0908	2.4591
H11	5.0507	6.2401	4.0703	2.7245	2.1254	1.0894	4.8460	4.6947	2.4864	3.0908		1.8561
H12	5.9162	6.9873	4.6111	3.4628	2.1239	1.0869	6.0278	4.8340	3.7743	2.4591	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.741	C1	C3	H8	117.084
O2	C1	C3	124.239	O2	C1	H7	120.734
C3	C1	H7	115.027	C3	C4	C5	124.337
C3	C4	H9	119.050	C4	C3	H8	122.175
C4	C5	C6	122.863	C4	C5	H10	116.962
C5	C4	H9	116.613	C5	C6	H11	121.451
C5	C6	H12	121.508	C6	C5	H10	120.175
H11	C6	H12	117.041

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/CEP-121G*

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	-0.055
2	O	-0.270
3	C	-0.114
4	C	-0.173
5	C	0.017
6	C	-0.549
7	H	0.115
8	H	0.224
9	H	0.208
10	H	0.207
11	H	0.197
12	H	0.193

	x	y	z	Total
	0.938	4.052	0.000	4.159
CHELPG
AIM
ESP

	x	y	z
x	8.516	2.651	0.000
y	2.651	18.141	0.000
z	0.000	0.000	4.413

<r²>	190.957
(<r²>)^1/2	13.819

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)