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	hartrees
Energy at 0K	-265.862893
Energy at 298.15K	-265.868022
HF Energy	-265.862893
Nuclear repulsion energy	191.363266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3618	1.45
2	A'	3519	3519	5.14
3	A'	3516	3516	9.78
4	A'	3491	3491	12.10
5	A'	3462	3462	56.73
6	A'	3291	3291	35.14
7	A'	1895	1895	47.52
8	A'	1876	1876	34.54
9	A'	1829	1829	5.29
10	A'	1574	1574	1.07
11	A'	1500	1500	8.93
12	A'	1413	1413	2.21
13	A'	1403	1403	3.35
14	A'	1335	1335	2.42
15	A'	1252	1252	6.38
16	A'	1151	1151	70.35
17	A'	1018	1018	1.94
18	A'	603	603	6.30
19	A'	443	443	0.24
20	A'	385	385	2.34
21	A'	151	151	2.18
22	A"	1137	1137	15.47
23	A"	1090	1090	5.86
24	A"	1037	1037	17.08
25	A"	1014	1014	1.12
26	A"	906	906	3.10
27	A"	683	683	0.66
28	A"	268	268	2.75
29	A"	186	186	0.85
30	A"	84	84	1.12

Atom	x (Å)	y (Å)
C1	-1.157	-1.592
O2	-1.146	-2.835
C3	0.079	-0.726
C4	0.000	0.613
C5	1.173	1.517
C6	1.072	2.847
H7	-2.106	-1.000
H8	1.046	-1.238
H9	-0.986	1.094
H10	2.155	1.033
H11	0.101	3.347
H12	1.953	3.493

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2432	1.5086	2.4894	3.8844	4.9666	1.1187	2.2312	2.6911	4.2256	5.0962	5.9601
O2	1.2432		2.4387	3.6329	4.9307	6.0992	2.0708	2.7121	3.9321	5.0848	6.3062	7.0458
C3	1.5086	2.4387		1.3409	2.4953	3.7082	2.2022	1.0946	2.1083	2.7211	4.0729	4.6164
C4	2.4894	3.6329	1.3409		1.4807	2.4781	2.6530	2.1257	1.0969	2.1955	2.7361	3.4799
C5	3.8844	4.9307	2.4953	1.4807		1.3337	4.1337	2.7574	2.1993	1.0949	2.1209	2.1246
C6	4.9666	6.0992	3.7082	2.4781	1.3337		4.9904	4.0845	2.7032	2.1122	1.0928	1.0922
H7	1.1187	2.0708	2.2022	2.6530	4.1337	4.9904		3.1615	2.3753	4.7215	4.8755	6.0553
H8	2.2312	2.7121	1.0946	2.1257	2.7574	4.0845	3.1615		3.0928	2.5269	4.6811	4.8168
H9	2.6911	3.9321	2.1083	1.0969	2.1993	2.7032	2.3753	3.0928		3.1411	2.5012	3.7934
H10	4.2256	5.0848	2.7211	2.1955	1.0949	2.1122	4.7215	2.5269	3.1411		3.0941	2.4682
H11	5.0962	6.3062	4.0729	2.7361	2.1209	1.0928	4.8755	4.6811	2.5012	3.0941		1.8578
H12	5.9601	7.0458	4.6164	3.4799	2.1246	1.0922	6.0553	4.8168	3.7934	2.4682	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.657	C1	C3	H8	117.097
O2	C1	C3	124.520	O2	C1	H7	122.412
C3	C1	H7	113.068	C3	C4	C5	124.268
C3	C4	H9	119.391	C4	C3	H8	121.245
C4	C5	C6	123.321	C4	C5	H10	116.146
C5	C4	H9	116.341	C5	C6	H11	121.555
C5	C6	H12	121.965	C6	C5	H10	120.534
H11	C6	H12	116.480

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: M06-2X/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	0.090
2	O	-0.174
3	C	-0.095
4	C	-0.063
5	C	-0.075
6	C	-0.141
7	H	0.056
8	H	0.083
9	H	0.079
10	H	0.080
11	H	0.078
12	H	0.081

	x	y	z	Total
	0.393	2.102	0.000	2.139
CHELPG
AIM
ESP

	x	y	z
x	4.513	1.794	0.000
y	1.794	10.776	0.000
z	0.000	0.000	1.055

<r²>	245.452
(<r²>)^1/2	15.667

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)