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	hartrees
Energy at 0K	-264.251127
Energy at 298.15K	-264.256610
HF Energy	-264.251127
Nuclear repulsion energy	193.002731

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'	3812	3113	0.27	59.36	0.70	0.82
2	A'	3722	3039	5.46	26.79	0.46	0.63
3	A'	3718	3036	13.82	65.90	0.30	0.46
4	A'	3699	3020	29.27	8.35	0.51	0.67
5	A'	3653	2982	68.78	36.29	0.13	0.24
6	A'	3544	2894	42.91	30.89	0.40	0.57
7	A'	2082	1700	77.74	250.10	0.29	0.45
8	A'	2053	1676	6.61	368.65	0.27	0.43
9	A'	1990	1625	2.47	10.11	0.46	0.63
10	A'	1706	1393	0.91	45.14	0.46	0.63
11	A'	1615	1319	15.01	4.68	0.74	0.85
12	A'	1537	1255	2.88	51.76	0.46	0.63
13	A'	1529	1248	4.69	5.14	0.36	0.53
14	A'	1456	1189	7.60	4.29	0.59	0.74
15	A'	1349	1101	11.04	69.61	0.52	0.69
16	A'	1238	1011	55.49	12.62	0.57	0.72
17	A'	1092	892	0.83	2.78	0.41	0.58
18	A'	648	529	9.39	0.15	0.38	0.55
19	A'	478	390	0.16	3.18	0.28	0.43
20	A'	419	342	2.91	2.10	0.48	0.65
21	A'	166	136	2.97	0.36	0.68	0.81
22	A"	1252	1022	12.80	0.34	0.75	0.86
23	A"	1211	989	3.99	2.42	0.75	0.86
24	A"	1155	943	13.92	3.54	0.75	0.86
25	A"	1112	908	1.63	20.21	0.75	0.86
26	A"	994	811	2.44	9.98	0.75	0.86
27	A"	746	609	0.62	4.22	0.75	0.86
28	A"	289	236	2.60	0.52	0.75	0.86
29	A"	193	157	1.23	0.13	0.75	0.86
30	A"	92	75	1.85	0.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.181	-1.573
O2	-1.168	-2.794
C3	0.056	-0.714
C4	0.000	0.605
C5	1.189	1.496
C6	1.119	2.808
H7	-2.126	-1.003
H8	1.004	-1.239
H9	-0.965	1.102
H10	2.153	0.998
H11	0.172	3.332
H12	2.004	3.429

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2213	1.5053	2.4769	3.8769	4.9474	1.1037	2.2100	2.6830	4.2092	5.0871	5.9298
O2	1.2213		2.4130	3.5938	4.8946	6.0507	2.0308	2.6715	3.9009	5.0403	6.2702	6.9851
C3	1.5053	2.4130		1.3205	2.4837	3.6792	2.2012	1.0832	2.0837	2.7069	4.0476	4.5788
C4	2.4769	3.5938	1.3205		1.4860	2.4710	2.6657	2.0992	1.0856	2.1882	2.7321	3.4633
C5	3.8769	4.8946	2.4837	1.4860		1.3143	4.1516	2.7405	2.1904	1.0841	2.0992	2.0984
C6	4.9474	6.0507	3.6792	2.4710	1.3143		5.0054	4.0483	2.6934	2.0845	1.0821	1.0817
H7	1.1037	2.0308	2.2012	2.6657	4.1516	5.0054		3.1390	2.4038	4.7235	4.9060	6.0586
H8	2.2100	2.6715	1.0832	2.0992	2.7405	4.0483	3.1390		3.0587	2.5142	4.6454	4.7739
H9	2.6830	3.9009	2.0837	1.0856	2.1904	2.6934	2.4038	3.0587		3.1195	2.5029	3.7729
H10	4.2092	5.0403	2.7069	2.1882	1.0841	2.0845	4.7235	2.5142	3.1195		3.0610	2.4359
H11	5.0871	6.2702	4.0476	2.7321	2.0992	1.0821	4.9060	4.6454	2.5029	3.0610		1.8352
H12	5.9298	6.9851	4.5788	3.4633	2.0984	1.0817	6.0586	4.7739	3.7729	2.4359	1.8352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	122.320	C1	C3	H8	116.301
O2	C1	C3	124.170	O2	C1	H7	121.646
C3	C1	H7	114.184	C3	C4	C5	124.391
C3	C4	H9	119.679	C4	C3	H8	121.380
C4	C5	C6	123.746	C4	C5	H10	115.847
C5	C4	H9	115.930	C5	C6	H11	122.015
C5	C6	H12	121.973	C6	C5	H10	120.407
H11	C6	H12	116.012

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/STO-3G

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	0.135
2	O	-0.208
3	C	-0.087
4	C	-0.045
5	C	-0.059
6	C	-0.123
7	H	0.047
8	H	0.071
9	H	0.066
10	H	0.067
11	H	0.066
12	H	0.069

	x	y	z	Total
	0.342	2.187	0.000	2.214
CHELPG
AIM
ESP

	x	y	z
x	4.191	1.438	0.000
y	1.438	10.782	0.000
z	0.000	0.000	0.996

<r²>	242.941
(<r²>)^1/2	15.587

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)