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	hartrees
Energy at 0K	-267.742216
Energy at 298.15K	-267.748028
HF Energy	-267.742216
Nuclear repulsion energy	195.426994

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'	3382	3073	11.38	97.65	0.59	0.74
2	A'	3336	3031	5.59	79.79	0.33	0.50
3	A'	3318	3015	5.79	45.78	0.32	0.48
4	A'	3298	2996	10.55	117.33	0.22	0.36
5	A'	3291	2991	2.74	18.51	0.30	0.46
6	A'	3104	2821	81.55	83.17	0.32	0.48
7	A'	1969	1789	578.95	270.55	0.35	0.51
8	A'	1861	1691	36.63	1081.11	0.28	0.43
9	A'	1791	1628	36.89	4.87	0.71	0.83
10	A'	1576	1432	4.79	46.25	0.37	0.54
11	A'	1539	1398	1.90	1.41	0.49	0.66
12	A'	1436	1305	1.98	0.06	0.30	0.46
13	A'	1427	1296	3.26	107.76	0.26	0.42
14	A'	1370	1245	1.17	14.38	0.48	0.65
15	A'	1277	1160	49.21	172.26	0.42	0.59
16	A'	1178	1071	116.60	9.80	0.52	0.68
17	A'	1027	933	2.87	8.17	0.48	0.65
18	A'	648	589	19.44	0.13	0.43	0.60
19	A'	457	416	1.09	5.32	0.15	0.26
20	A'	418	379	5.88	4.06	0.45	0.62
21	A'	165	150	8.19	1.30	0.65	0.79
22	A"	1141	1037	28.12	3.82	0.75	0.86
23	A"	1119	1017	27.41	13.44	0.75	0.86
24	A"	1097	997	61.47	11.33	0.75	0.86
25	A"	1075	977	3.41	0.19	0.75	0.86
26	A"	950	863	14.35	19.02	0.75	0.86
27	A"	703	639	4.30	1.90	0.75	0.86
28	A"	294	267	9.77	0.01	0.75	0.86
29	A"	201	183	2.21	0.20	0.75	0.86
30	A"	98	89	4.93	1.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.127	-1.572
O2	-1.116	-2.757
C3	0.082	-0.733
C4	0.000	0.589
C5	1.149	1.492
C6	1.038	2.807
H7	-2.077	-1.024
H8	1.026	-1.249
H9	-0.973	1.055
H10	2.124	1.035
H11	0.078	3.295
H12	1.903	3.443

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1858	1.4719	2.4372	3.8170	4.8849	1.0958	2.1771	2.6307	4.1667	5.0133	5.8591
O2	1.1858		2.3526	3.5279	4.8158	5.9670	1.9816	2.6197	3.8146	4.9877	6.1687	6.8964
C3	1.4719	2.3526		1.3248	2.4678	3.6670	2.1783	1.0755	2.0759	2.7004	4.0276	4.5557
C4	2.4372	3.5279	1.3248		1.4615	2.4488	2.6294	2.1054	1.0786	2.1697	2.7064	3.4301
C5	3.8170	4.8158	2.4678	1.4615		1.3199	4.0909	2.7443	2.1669	1.0763	2.0965	2.0914
C6	4.8849	5.9670	3.6670	2.4488	1.3199		4.9371	4.0567	2.6673	2.0787	1.0758	1.0738
H7	1.0958	1.9816	2.1783	2.6294	4.0909	4.9371		3.1104	2.3532	4.6774	4.8262	5.9824
H8	2.1771	2.6197	1.0755	2.1054	2.7443	4.0567	3.1104		3.0501	2.5343	4.6416	4.7737
H9	2.6307	3.8146	2.0759	1.0786	2.1669	2.6673	2.3532	3.0501		3.0966	2.4745	3.7385
H10	4.1667	4.9877	2.7004	2.1697	1.0763	2.0787	4.6774	2.5343	3.0966		3.0477	2.4182
H11	5.0133	6.1687	4.0276	2.7064	2.0965	1.0758	4.8262	4.6416	2.4745	3.0477		1.8306
H12	5.8591	6.8964	4.5557	3.4301	2.0914	1.0738	5.9824	4.7737	3.7385	2.4182	1.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.169	C1	C3	H8	116.579
O2	C1	C3	124.197	O2	C1	H7	120.521
C3	C1	H7	115.281	C3	C4	C5	124.596
C3	C4	H9	119.120	C4	C3	H8	122.252
C4	C5	C6	123.304	C4	C5	H10	116.697
C5	C4	H9	116.284	C5	C6	H11	121.782
C5	C6	H12	121.443	C6	C5	H10	120.000
H11	C6	H12	116.774

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/TZVP

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	0.169
2	O	-0.377
3	C	-0.077
4	C	-0.054
5	C	-0.091
6	C	-0.243
7	H	0.049
8	H	0.143
9	H	0.125
10	H	0.125
11	H	0.114
12	H	0.116

	x	y	z	Total
	0.762	4.191	0.000	4.260
CHELPG
AIM
ESP

	x	y	z
x	7.610	2.093	0.000
y	2.093	17.077	0.000
z	0.000	0.000	5.013

<r²>	239.814
(<r²>)^1/2	15.486

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)