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	hartrees
Energy at 0K	-269.265762
Energy at 298.15K	-269.271301
HF Energy	-269.265762
Nuclear repulsion energy	193.849669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3125	6.00
2	A'	3218	3063	4.17
3	A'	3200	3046	6.26
4	A'	3185	3032	5.73
5	A'	3169	3016	5.66
6	A'	2935	2794	92.06
7	A'	1801	1714	437.34
8	A'	1724	1641	68.42
9	A'	1673	1592	31.40
10	A'	1464	1393	4.74
11	A'	1419	1351	0.13
12	A'	1331	1266	2.13
13	A'	1324	1260	2.18
14	A'	1270	1209	3.59
15	A'	1206	1148	33.76
16	A'	1145	1090	110.06
17	A'	971	924	6.63
18	A'	604	575	16.56
19	A'	434	413	0.56
20	A'	383	365	4.72
21	A'	149	142	6.63
22	A"	1053	1003	54.13
23	A"	1026	977	5.23
24	A"	992	944	23.80
25	A"	967	920	29.39
26	A"	884	841	10.59
27	A"	654	623	3.32
28	A"	283	269	8.51
29	A"	211	201	1.75
30	A"	97	92	3.04

Atom	x (Å)	y (Å)
C1	-1.098	-1.585
O2	-1.085	-2.800
C3	0.097	-0.745
C4	0.000	0.600
C5	1.125	1.511
C6	0.991	2.845
H7	-2.062	-1.032
H8	1.058	-1.253
H9	-0.993	1.049
H10	2.118	1.068
H11	0.012	3.316
H12	1.853	3.502

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2155	1.4613	2.4454	3.8115	4.8982	1.1110	2.1820	2.6365	4.1696	5.0249	5.8813
O2	1.2155		2.3709	3.5690	4.8445	6.0151	2.0204	2.6432	3.8509	5.0223	6.2137	6.9536
C3	1.4613	2.3709		1.3485	2.4790	3.6999	2.1785	1.0866	2.1002	2.7151	4.0617	4.5958
C4	2.4454	3.5690	1.3485		1.4476	2.4543	2.6297	2.1336	1.0904	2.1694	2.7159	3.4434
C5	3.8115	4.8445	2.4790	1.4476		1.3411	4.0772	2.7645	2.1680	1.0876	2.1203	2.1203
C6	4.8982	6.0151	3.6999	2.4543	1.3411		4.9351	4.0986	2.6763	2.1045	1.0860	1.0838
H7	1.1110	2.0204	2.1785	2.6297	4.0772	4.9351		3.1281	2.3399	4.6783	4.8173	5.9907
H8	2.1820	2.6432	1.0866	2.1336	2.7645	4.0986	3.1281		3.0838	2.5516	4.6867	4.8210
H9	2.6365	3.8509	2.1002	1.0904	2.1680	2.6763	2.3399	3.0838		3.1118	2.4793	3.7574
H10	4.1696	5.0223	2.7151	2.1694	1.0876	2.1045	4.6783	2.5516	3.1118		3.0801	2.4485
H11	5.0249	6.2137	4.0617	2.7159	2.1203	1.0860	4.8173	4.6867	2.4793	3.0801		1.8502
H12	5.8813	6.9536	4.5958	3.4434	2.1203	1.0838	5.9907	4.8210	3.7574	2.4485	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.934	C1	C3	H8	117.067
O2	C1	C3	124.430	O2	C1	H7	120.491
C3	C1	H7	115.079	C3	C4	C5	124.857
C3	C4	H9	118.496	C4	C3	H8	121.999
C4	C5	C6	123.271	C4	C5	H10	116.975
C5	C4	H9	116.647	C5	C6	H11	121.403
C5	C6	H12	121.581	C6	C5	H10	119.754
H11	C6	H12	117.016

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: mPW1PW91/6-31+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	-0.010
2	O	-0.389
3	C	-0.055
4	C	-0.108
5	C	-0.058
6	C	-0.356
7	H	0.126
8	H	0.179
9	H	0.164
10	H	0.168
11	H	0.165
12	H	0.174

	x	y	z	Total
	1.005	4.264	0.000	4.381
CHELPG
AIM
ESP

	x	y	z
x	8.858	3.033	0.000
y	3.033	18.723	0.000
z	0.000	0.000	5.373

<r²>	242.131
(<r²>)^1/2	15.561

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)