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	hartrees
Energy at 0K	-267.539816
Energy at 298.15K	-267.545731
HF Energy	-267.539816
Nuclear repulsion energy	194.516623

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'	3423	3090	16.40	113.41	0.58	0.74
2	A'	3373	3045	6.76	69.03	0.32	0.48
3	A'	3348	3023	8.50	68.44	0.25	0.40
4	A'	3330	3007	11.39	68.46	0.11	0.19
5	A'	3315	2994	7.57	47.65	0.41	0.59
6	A'	3197	2887	79.68	78.81	0.31	0.47
7	A'	1903	1718	489.69	961.35	0.33	0.49
8	A'	1881	1698	29.23	332.64	0.28	0.44
9	A'	1809	1634	1.35	0.47	0.22	0.36
10	A'	1609	1453	7.40	55.41	0.38	0.55
11	A'	1552	1401	6.30	1.18	0.66	0.80
12	A'	1471	1329	1.49	1.49	0.46	0.63
13	A'	1457	1316	4.56	113.83	0.33	0.50
14	A'	1413	1276	0.54	4.62	0.62	0.76
15	A'	1313	1186	43.88	165.98	0.43	0.60
16	A'	1219	1100	100.71	13.40	0.49	0.66
17	A'	1057	954	5.85	8.19	0.43	0.60
18	A'	658	594	23.94	0.20	0.67	0.80
19	A'	472	426	0.96	6.21	0.23	0.38
20	A'	422	381	8.06	5.92	0.46	0.63
21	A'	169	152	8.88	0.88	0.62	0.77
22	A"	1170	1057	27.96	3.77	0.75	0.86
23	A"	1159	1047	28.85	47.96	0.75	0.86
24	A"	1136	1026	91.48	3.63	0.75	0.86
25	A"	1109	1001	2.39	0.21	0.75	0.86
26	A"	1003	906	15.38	21.29	0.75	0.86
27	A"	725	654	4.01	7.58	0.75	0.86
28	A"	298	269	12.88	0.89	0.75	0.86
29	A"	221	200	2.56	0.02	0.75	0.86
30	A"	105	95	6.24	1.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.141	-1.557
O2	-1.130	-2.775
C3	0.064	-0.733
C4	0.000	0.599
C5	1.158	1.486
C6	1.069	2.811
H7	-2.089	-1.025
H8	1.002	-1.255
H9	-0.966	1.078
H10	2.124	1.014
H11	0.121	3.317
H12	1.942	3.434

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2181	1.4597	2.4394	3.8140	4.8955	1.0866	2.1645	2.6411	4.1560	5.0347	5.8666
O2	1.2181		2.3651	3.5581	4.8362	6.0032	1.9957	2.6180	3.8567	4.9941	6.2190	6.9272
C3	1.4597	2.3651		1.3335	2.4741	3.6839	2.1720	1.0739	2.0833	2.7013	4.0502	4.5708
C4	2.4394	3.5581	1.3335		1.4588	2.4569	2.6457	2.1075	1.0782	2.1645	2.7205	3.4364
C5	3.8140	4.8362	2.4741	1.4588		1.3283	4.1045	2.7452	2.1629	1.0753	2.1044	2.1000
C6	4.8955	6.0032	3.6839	2.4569	1.3283		4.9686	4.0666	2.6729	2.0843	1.0745	1.0721
H7	1.0866	1.9957	2.1720	2.6457	4.1045	4.9686		3.0992	2.3842	4.6803	4.8719	6.0106
H8	2.1645	2.6180	1.0739	2.1075	2.7452	4.0666	3.0992		3.0523	2.5310	4.6559	4.7824
H9	2.6411	3.8567	2.0833	1.0782	2.1629	2.6729	2.3842	3.0523		3.0909	2.4886	3.7422
H10	4.1560	4.9941	2.7013	2.1645	1.0753	2.0843	4.6803	2.5310	3.0909		3.0525	2.4275
H11	5.0347	6.2190	4.0502	2.7205	2.1044	1.0745	4.8719	4.6559	2.4886	3.0525		1.8242
H12	5.8666	6.9272	4.5708	3.4364	2.1000	1.0721	6.0106	4.7824	3.7422	2.4275	1.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.634	C1	C3	H8	116.543
O2	C1	C3	123.816	O2	C1	H7	119.870
C3	C1	H7	116.314	C3	C4	C5	124.698
C3	C4	H9	119.126	C4	C3	H8	121.823
C4	C5	C6	123.589	C4	C5	H10	116.517
C5	C4	H9	116.176	C5	C6	H11	121.927
C5	C6	H12	121.693	C6	C5	H10	119.894
H11	C6	H12	116.380

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/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	0.304
2	O	-0.534
3	C	-0.266
4	C	-0.145
5	C	-0.146
6	C	-0.357
7	H	0.164
8	H	0.221
9	H	0.200
10	H	0.200
11	H	0.176
12	H	0.183

	x	y	z	Total
	0.839	4.648	0.000	4.723
CHELPG
AIM
ESP

	x	y	z
x	6.967	2.242	0.000
y	2.242	16.884	0.000
z	0.000	0.000	2.650

<r²>	241.755
(<r²>)^1/2	15.548

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)