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	hartrees
Energy at 0K	-267.672405
Energy at 298.15K	-267.678215
HF Energy	-267.672405
Nuclear repulsion energy	194.852722

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'	3405	3078	11.77	104.05	0.60	0.75
2	A'	3355	3033	5.35	80.22	0.35	0.52
3	A'	3338	3018	5.88	50.69	0.35	0.52
4	A'	3316	2998	12.69	107.27	0.22	0.35
5	A'	3310	2993	2.65	15.84	0.75	0.86
6	A'	3132	2832	78.28	81.68	0.36	0.53
7	A'	1979	1789	616.51	324.97	0.35	0.51
8	A'	1872	1693	35.34	1194.09	0.26	0.41
9	A'	1798	1626	36.81	4.57	0.73	0.85
10	A'	1579	1427	3.93	50.81	0.37	0.54
11	A'	1535	1388	1.75	1.00	0.48	0.65
12	A'	1436	1299	1.84	0.30	0.05	0.09
13	A'	1428	1291	3.26	123.22	0.24	0.38
14	A'	1372	1240	0.93	17.58	0.49	0.66
15	A'	1283	1160	54.47	177.03	0.44	0.61
16	A'	1192	1078	110.77	7.56	0.53	0.69
17	A'	1030	932	3.63	7.60	0.53	0.69
18	A'	645	584	20.88	0.12	0.38	0.55
19	A'	458	414	1.04	6.22	0.12	0.21
20	A'	416	376	6.13	3.89	0.41	0.59
21	A'	165	149	8.81	1.27	0.64	0.78
22	A"	1147	1037	29.20	4.20	0.75	0.86
23	A"	1131	1022	36.19	13.51	0.75	0.86
24	A"	1105	999	57.71	13.64	0.75	0.86
25	A"	1082	978	12.19	2.60	0.75	0.86
26	A"	964	872	13.39	16.34	0.75	0.86
27	A"	706	639	4.66	0.71	0.75	0.86
28	A"	296	267	11.51	0.07	0.75	0.86
29	A"	206	186	2.66	0.26	0.75	0.86
30	A"	98	89	4.80	0.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.132	-1.573
O2	-1.119	-2.766
C3	0.080	-0.737
C4	0.000	0.592
C5	1.153	1.494
C6	1.043	2.816
H7	-2.082	-1.027
H8	1.024	-1.255
H9	-0.973	1.060
H10	2.128	1.035
H11	0.084	3.305
H12	1.910	3.451

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1926	1.4726	2.4432	3.8247	4.8983	1.0960	2.1793	2.6375	4.1747	5.0275	5.8731
O2	1.1926		2.3569	3.5393	4.8278	5.9857	1.9873	2.6222	3.8280	4.9988	6.1889	6.9153
C3	1.4726	2.3569		1.3311	2.4753	3.6807	2.1818	1.0768	2.0824	2.7078	4.0419	4.5699
C4	2.4432	3.5393	1.3311		1.4639	2.4563	2.6378	2.1118	1.0799	2.1734	2.7145	3.4382
C5	3.8247	4.8278	2.4753	1.4639		1.3263	4.1017	2.7520	2.1703	1.0775	2.1032	2.0981
C6	4.8983	5.9857	3.6807	2.4563	1.3263		4.9535	4.0707	2.6741	2.0851	1.0770	1.0748
H7	1.0960	1.9873	2.1818	2.6378	4.1017	4.9535		3.1147	2.3631	4.6880	4.8437	5.9994
H8	2.1793	2.6222	1.0768	2.1118	2.7520	4.0707	3.1147		3.0572	2.5420	4.6560	4.7883
H9	2.6375	3.8280	2.0824	1.0799	2.1703	2.6741	2.3631	3.0572		3.1013	2.4820	3.7462
H10	4.1747	4.9988	2.7078	2.1734	1.0775	2.0851	4.6880	2.5420	3.1013		3.0548	2.4254
H11	5.0275	6.1889	4.0419	2.7145	2.1032	1.0770	4.8437	4.6560	2.4820	3.0548		1.8325
H12	5.8731	6.9153	4.5699	3.4382	2.0981	1.0748	5.9994	4.7883	3.7462	2.4254	1.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.161	C1	C3	H8	116.625
O2	C1	C3	124.004	O2	C1	H7	120.478
C3	C1	H7	115.518	C3	C4	C5	124.592
C3	C4	H9	119.105	C4	C3	H8	122.214
C4	C5	C6	123.289	C4	C5	H10	116.744
C5	C4	H9	116.304	C5	C6	H11	121.778
C5	C6	H12	121.448	C6	C5	H10	119.967
H11	C6	H12	116.774

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/6-31+G**

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	0.202
2	O	-0.485
3	C	-0.167
4	C	-0.044
5	C	-0.253
6	C	-0.190
7	H	0.117
8	H	0.182
9	H	0.165
10	H	0.167
11	H	0.147
12	H	0.159

	x	y	z	Total
	0.764	4.337	0.000	4.404
CHELPG
AIM
ESP

	x	y	z
x	7.777	2.232	0.000
y	2.232	17.539	0.000
z	0.000	0.000	5.396

<r²>	241.222
(<r²>)^1/2	15.531

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)