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	hartrees
Energy at 0K	-46.470947
Energy at 298.15K	-46.476811
HF Energy	-46.470947
Nuclear repulsion energy	101.727059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3391	3094	25.32	107.37	0.58	0.74
2	A'	3341	3049	10.26	75.69	0.32	0.48
3	A'	3320	3029	10.57	61.40	0.31	0.48
4	A'	3293	3005	15.86	81.56	0.30	0.47
5	A'	3281	2994	7.27	47.44	0.15	0.26
6	A'	3173	2895	76.42	78.72	0.34	0.51
7	A'	1854	1692	517.65	1374.12	0.31	0.47
8	A'	1828	1668	100.35	242.21	0.26	0.41
9	A'	1753	1599	0.98	2.41	0.04	0.08
10	A'	1575	1437	8.59	65.29	0.38	0.55
11	A'	1517	1384	5.88	1.04	0.59	0.74
12	A'	1439	1313	0.62	0.53	0.49	0.66
13	A'	1424	1299	5.22	161.63	0.30	0.46
14	A'	1384	1263	1.20	3.26	0.67	0.80
15	A'	1292	1179	44.31	176.16	0.44	0.61
16	A'	1197	1092	95.46	11.76	0.51	0.67
17	A'	1033	943	6.53	6.65	0.50	0.66
18	A'	638	582	24.64	0.15	0.73	0.84
19	A'	457	417	0.96	7.64	0.21	0.35
20	A'	410	374	8.52	6.42	0.47	0.64
21	A'	163	148	9.18	1.11	0.64	0.78
22	A"	1141	1041	54.90	0.86	0.75	0.86
23	A"	1125	1026	24.59	44.77	0.75	0.86
24	A"	1108	1011	67.69	4.40	0.75	0.86
25	A"	1083	988	0.20	0.20	0.75	0.86
26	A"	973	888	18.05	23.56	0.75	0.86
27	A"	714	651	4.73	3.30	0.75	0.86
28	A"	294	268	13.14	0.14	0.75	0.86
29	A"	219	200	2.31	0.11	0.75	0.86
30	A"	104	95	6.61	1.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.165	-1.564
O2	-1.156	-2.794
C3	0.059	-0.738
C4	0.000	0.608
C5	1.181	1.490
C6	1.100	2.830
H7	-2.115	-1.027
H8	0.995	-1.269
H9	-0.964	1.096
H10	2.144	1.008
H11	0.153	3.343
H12	1.983	3.444

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2297	1.4776	2.4648	3.8518	4.9440	1.0911	2.1802	2.6680	4.1920	5.0816	5.9159
O2	1.2297		2.3884	3.5925	4.8800	6.0595	2.0107	2.6359	3.8947	5.0345	6.2752	6.9833
C3	1.4776	2.3884		1.3465	2.4944	3.7164	2.1936	1.0761	2.0997	2.7195	4.0821	4.6032
C4	2.4648	3.5925	1.3465		1.4744	2.4798	2.6732	2.1243	1.0804	2.1815	2.7401	3.4610
C5	3.8518	4.8800	2.4944	1.4744		1.3420	4.1474	2.7661	2.1804	1.0774	2.1192	2.1121
C6	4.9440	6.0595	3.7164	2.4798	1.3420		5.0215	4.1007	2.6956	2.0997	1.0778	1.0752
H7	1.0911	2.0107	2.1936	2.6732	4.1474	5.0215		3.1194	2.4152	4.7208	4.9238	6.0651
H8	2.1802	2.6359	1.0761	2.1243	2.7661	4.1007	3.1194		3.0709	2.5514	4.6891	4.8163
H9	2.6680	3.8947	2.0997	1.0804	2.1804	2.6956	2.4152	3.0709		3.1092	2.5093	3.7676
H10	4.1920	5.0345	2.7195	2.1815	1.0774	2.0997	4.7208	2.5514	3.1092		3.0692	2.4416
H11	5.0816	6.2752	4.0821	2.7401	2.1192	1.0778	4.9238	4.6891	2.5093	3.0692		1.8327
H12	5.9159	6.9833	4.6032	3.4610	2.1121	1.0752	6.0651	4.8163	3.7676	2.4416	1.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.493	C1	C3	H8	116.366
O2	C1	C3	123.557	O2	C1	H7	119.958
C3	C1	H7	116.485	C3	C4	C5	124.260
C3	C4	H9	119.404	C4	C3	H8	122.141
C4	C5	C6	123.342	C4	C5	H10	116.634
C5	C4	H9	116.336	C5	C6	H11	121.892
C5	C6	H12	121.418	C6	C5	H10	120.024
H11	C6	H12	116.690

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/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	-0.030
2	O	-0.282
3	C	-0.136
4	C	-0.118
5	C	0.041
6	C	-0.467
7	H	0.115
8	H	0.206
9	H	0.179
10	H	0.177
11	H	0.161
12	H	0.152

	x	y	z	Total
	0.811	4.750	0.000	4.819
CHELPG
AIM
ESP

	x	y	z
x	7.394	2.360	0.000
y	2.360	17.980	0.000
z	0.000	0.000	4.077

<r²>	192.750
(<r²>)^1/2	13.883

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)