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	hartrees
Energy at 0K	-269.254853
Energy at 298.15K	-269.260311
HF Energy	-269.254853
Nuclear repulsion energy	193.508271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3132	8.89
2	A'	3112	3065	8.79
3	A'	3096	3049	6.77
4	A'	3089	3042	9.27
5	A'	3067	3020	6.04
6	A'	2789	2746	115.23
7	A'	1691	1665	355.96
8	A'	1638	1613	83.17
9	A'	1600	1576	28.11
10	A'	1428	1406	3.90
11	A'	1379	1358	0.68
12	A'	1301	1281	1.24
13	A'	1290	1270	1.79
14	A'	1242	1223	2.06
15	A'	1176	1158	29.64
16	A'	1104	1087	113.73
17	A'	950	935	4.37
18	A'	594	585	15.17
19	A'	426	419	0.65
20	A'	380	374	3.42
21	A'	146	144	5.61
22	A"	1024	1009	46.82
23	A"	991	976	1.66
24	A"	959	944	12.98
25	A"	926	912	24.67
26	A"	861	847	7.46
27	A"	637	627	2.49
28	A"	275	271	6.24
29	A"	208	205	1.55
30	A"	91	90	2.59

Atom	x (Å)	y (Å)
C1	-1.093	-1.592
O2	-1.080	-2.812
C3	0.098	-0.745
C4	0.000	0.605
C5	1.119	1.515
C6	0.986	2.853
H7	-2.060	-1.031
H8	1.064	-1.247
H9	-0.997	1.051
H10	2.115	1.072
H11	0.005	3.322
H12	1.849	3.511

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2203	1.4612	2.4532	3.8140	4.9071	1.1173	2.1844	2.6443	4.1699	5.0351	5.8904
O2	1.2203		2.3787	3.5830	4.8537	6.0300	2.0324	2.6544	3.8636	5.0293	6.2293	6.9686
C3	1.4612	2.3787		1.3533	2.4803	3.7063	2.1764	1.0883	2.1032	2.7151	4.0684	4.6026
C4	2.4532	3.5830	1.3533		1.4428	2.4553	2.6302	2.1350	1.0919	2.1659	2.7176	3.4450
C5	3.8140	4.8537	2.4803	1.4428		1.3446	4.0729	2.7621	2.1662	1.0894	2.1229	2.1255
C6	4.9071	6.0300	3.7063	2.4553	1.3446		4.9361	4.1003	2.6796	2.1080	1.0875	1.0852
H7	1.1173	2.0324	2.1764	2.6302	4.0729	4.9361		3.1309	2.3377	4.6745	4.8183	5.9927
H8	2.1844	2.6544	1.0883	2.1350	2.7621	4.1003	3.1309		3.0860	2.5461	4.6897	4.8222
H9	2.6443	3.8636	2.1032	1.0919	2.1662	2.6796	2.3377	3.0860		3.1114	2.4825	3.7619
H10	4.1699	5.0293	2.7151	2.1659	1.0894	2.1080	4.6745	2.5461	3.1114		3.0840	2.4532
H11	5.0351	6.2293	4.0684	2.7176	2.1229	1.0875	4.8183	4.6897	2.4825	3.0840		1.8535
H12	5.8904	6.9686	4.6026	3.4450	2.1255	1.0852	5.9927	4.8222	3.7619	2.4532	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.258	C1	C3	H8	117.163
O2	C1	C3	124.783	O2	C1	H7	120.731
C3	C1	H7	114.486	C3	C4	C5	124.978
C3	C4	H9	118.270	C4	C3	H8	121.580
C4	C5	C6	123.452	C4	C5	H10	116.908
C5	C4	H9	116.752	C5	C6	H11	121.229
C5	C6	H12	121.668	C6	C5	H10	119.641
H11	C6	H12	117.103

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B97D3/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	0.078
2	O	-0.680
3	C	-0.181
4	C	0.203
5	C	0.069
6	C	-0.758
7	H	0.319
8	H	0.243
9	H	0.143
10	H	0.171
11	H	0.107
12	H	0.285

	x	y	z	Total
	1.143	4.157	0.000	4.311
CHELPG
AIM
ESP

	x	y	z
x	10.265	3.508	0.000
y	3.508	19.736	0.000
z	0.000	0.000	6.424

<r²>	242.963
(<r²>)^1/2	15.587

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)