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	hartrees
Energy at 0K	-269.028232
Energy at 298.15K	-269.033781
HF Energy	-269.028232
Nuclear repulsion energy	193.980213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3129	6.78
2	A'	3213	3067	4.54
3	A'	3195	3049	6.46
4	A'	3181	3036	5.88
5	A'	3161	3016	6.39
6	A'	2904	2771	107.90
7	A'	1823	1740	335.92
8	A'	1732	1652	63.58
9	A'	1682	1605	23.82
10	A'	1463	1396	4.38
11	A'	1424	1359	0.56
12	A'	1328	1267	3.18
13	A'	1324	1263	2.71
14	A'	1266	1208	5.60
15	A'	1202	1147	22.69
16	A'	1147	1095	106.74
17	A'	970	925	6.30
18	A'	603	576	16.10
19	A'	435	415	0.48
20	A'	382	364	4.38
21	A'	148	141	5.68
22	A"	1061	1012	38.29
23	A"	1028	981	5.87
24	A"	995	949	14.08
25	A"	962	918	29.75
26	A"	884	843	8.02
27	A"	658	628	2.04
28	A"	287	274	6.54
29	A"	217	207	1.27
30	A"	99	94	2.68

Atom	x (Å)	y (Å)
C1	-1.090	-1.589
O2	-1.073	-2.803
C3	0.103	-0.745
C4	0.000	0.598
C5	1.117	1.515
C6	0.975	2.847
H7	-2.053	-1.028
H8	1.067	-1.248
H9	-0.997	1.042
H10	2.114	1.077
H11	-0.009	3.310
H12	1.831	3.513

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2135	1.4614	2.4441	3.8093	4.8933	1.1145	2.1835	2.6335	4.1684	5.0168	5.8792
O2	1.2135		2.3701	3.5663	4.8418	6.0095	2.0273	2.6448	3.8460	5.0211	6.2043	6.9514
C3	1.4614	2.3701		1.3470	2.4774	3.6962	2.1740	1.0876	2.0988	2.7139	4.0560	4.5952
C4	2.4441	3.5663	1.3470		1.4455	2.4510	2.6187	2.1327	1.0917	2.1677	2.7114	3.4421
C5	3.8093	4.8418	2.4774	1.4455		1.3394	4.0641	2.7641	2.1669	1.0887	2.1186	2.1213
C6	4.8933	6.0095	3.6962	2.4510	1.3394		4.9173	4.0965	2.6731	2.1049	1.0870	1.0847
H7	1.1145	2.0273	2.1740	2.6187	4.0641	4.9173		3.1273	2.3238	4.6683	4.7948	5.9751
H8	2.1835	2.6448	1.0876	2.1327	2.7641	4.0965	3.1273		3.0837	2.5505	4.6833	4.8223
H9	2.6335	3.8460	2.0988	1.0917	2.1669	2.6731	2.3238	3.0837		3.1116	2.4732	3.7553
H10	4.1684	5.0211	2.7139	2.1677	1.0887	2.1049	4.6683	2.5505	3.1116		3.0807	2.4522
H11	5.0168	6.2043	4.0560	2.7114	2.1186	1.0870	4.7948	4.6833	2.4732	3.0807		1.8511
H12	5.8792	6.9514	4.5952	3.4421	2.1213	1.0847	5.9751	4.8223	3.7553	2.4522	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.922	C1	C3	H8	117.120
O2	C1	C3	124.504	O2	C1	H7	121.048
C3	C1	H7	114.448	C3	C4	C5	124.996
C3	C4	H9	118.388	C4	C3	H8	121.957
C4	C5	C6	123.259	C4	C5	H10	116.899
C5	C4	H9	116.616	C5	C6	H11	121.301
C5	C6	H12	121.759	C6	C5	H10	119.843
H11	C6	H12	116.940

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HSEh1PBE/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	0.264
2	O	-0.426
3	C	-0.164
4	C	-0.088
5	C	-0.070
6	C	-0.288
7	H	0.082
8	H	0.142
9	H	0.130
10	H	0.134
11	H	0.138
12	H	0.145

	x	y	z	Total
	0.996	3.905	0.000	4.030
CHELPG
AIM
ESP

	x	y	z
x	8.134	2.783	0.000
y	2.783	17.022	0.000
z	0.000	0.000	3.180

<r²>	240.982
(<r²>)^1/2	15.524

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)