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	hartrees
Energy at 0K	-269.346559
Energy at 298.15K	-269.352132
HF Energy	-269.346559
Nuclear repulsion energy	194.731118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3119	4.76
2	A'	3192	3058	3.71
3	A'	3175	3042	4.63
4	A'	3162	3029	4.90
5	A'	3146	3014	3.95
6	A'	2899	2777	86.73
7	A'	1791	1716	418.13
8	A'	1713	1642	71.78
9	A'	1666	1596	32.80
10	A'	1458	1397	4.99
11	A'	1412	1353	0.03
12	A'	1327	1271	2.41
13	A'	1321	1266	2.20
14	A'	1264	1211	3.81
15	A'	1200	1150	32.74
16	A'	1137	1089	112.37
17	A'	967	927	5.13
18	A'	604	578	15.97
19	A'	434	416	0.55
20	A'	382	366	4.08
21	A'	148	142	6.45
22	A"	1056	1012	43.93
23	A"	1032	989	5.17
24	A"	997	956	23.12
25	A"	971	930	20.88
26	A"	891	853	8.45
27	A"	658	631	2.71
28	A"	286	274	7.35
29	A"	211	202	1.71
30	A"	96	92	3.07

Atom	x (Å)	y (Å)
C1	-1.084	-1.584
O2	-1.070	-2.792
C3	0.105	-0.742
C4	0.000	0.595
C5	1.114	1.511
C6	0.969	2.836
H7	-2.045	-1.029
H8	1.066	-1.242
H9	-0.994	1.035
H10	2.108	1.077
H11	-0.012	3.294
H12	1.822	3.500

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2073	1.4579	2.4341	3.7968	4.8743	1.1097	2.1779	2.6206	4.1564	4.9953	5.8565
O2	1.2073		2.3631	3.5515	4.8254	5.9860	2.0141	2.6393	3.8270	5.0069	6.1773	6.9245
C3	1.4579	2.3631		1.3405	2.4683	3.6807	2.1695	1.0837	2.0890	2.7054	4.0378	4.5759
C4	2.4341	3.5515	1.3405		1.4423	2.4420	2.6116	2.1239	1.0874	2.1623	2.6998	3.4293
C5	3.7968	4.8254	2.4683	1.4423		1.3330	4.0538	2.7538	2.1613	1.0846	2.1091	2.1111
C6	4.8743	5.9860	3.6807	2.4420	1.3330		4.9018	4.0796	2.6647	2.0954	1.0830	1.0808
H7	1.1097	2.0141	2.1695	2.6116	4.0538	4.9018		3.1189	2.3160	4.6568	4.7777	5.9556
H8	2.1779	2.6393	1.0837	2.1239	2.7538	4.0796	3.1189		3.0708	2.5426	4.6631	4.8019
H9	2.6206	3.8270	2.0890	1.0874	2.1613	2.6647	2.3160	3.0708		3.1025	2.4640	3.7430
H10	4.1564	5.0069	2.7054	2.1623	1.0846	2.0954	4.6568	2.5426	3.1025		3.0677	2.4394
H11	4.9953	6.1773	4.0378	2.6998	2.1091	1.0830	4.7777	4.6631	2.4640	3.0677		1.8459
H12	5.8565	6.9245	4.5759	3.4293	2.1111	1.0808	5.9556	4.8019	3.7430	2.4394	1.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.822	C1	C3	H8	117.176
O2	C1	C3	124.645	O2	C1	H7	120.694
C3	C1	H7	114.661	C3	C4	C5	124.956
C3	C4	H9	118.358	C4	C3	H8	122.003
C4	C5	C6	123.213	C4	C5	H10	116.969
C5	C4	H9	116.685	C5	C6	H11	121.267
C5	C6	H12	121.642	C6	C5	H10	119.819
H11	C6	H12	117.091

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.032
2	O	-0.684
3	C	-0.298
4	C	0.103
5	C	-0.031
6	C	-0.911
7	H	0.365
8	H	0.342
9	H	0.262
10	H	0.287
11	H	0.185
12	H	0.348

	x	y	z	Total
	1.021	4.124	0.000	4.248
CHELPG
AIM
ESP

	x	y	z
x	9.525	3.032	0.000
y	3.032	18.589	0.000
z	0.000	0.000	6.208

<r²>	239.958
(<r²>)^1/2	15.491

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)