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	hartrees
Energy at 0K	-269.211668
Energy at 298.15K	-269.217194
HF Energy	-269.211668
Nuclear repulsion energy	193.995590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3152	5.37
2	A'	3208	3084	4.14
3	A'	3192	3069	5.99
4	A'	3173	3050	4.91
5	A'	3158	3035	6.22
6	A'	2891	2779	110.50
7	A'	1826	1755	354.34
8	A'	1736	1669	58.20
9	A'	1682	1617	19.86
10	A'	1436	1380	4.77
11	A'	1386	1332	1.79
12	A'	1311	1260	3.02
13	A'	1298	1248	4.98
14	A'	1242	1194	7.29
15	A'	1183	1137	14.78
16	A'	1140	1096	99.96
17	A'	959	922	5.90
18	A'	596	573	16.07
19	A'	429	413	0.22
20	A'	372	357	4.03
21	A'	137	132	5.56
22	A"	1055	1014	33.13
23	A"	1027	987	6.84
24	A"	993	955	10.70
25	A"	958	921	24.02
26	A"	884	850	7.09
27	A"	657	632	1.94
28	A"	288	277	6.12
29	A"	217	209	1.15
30	A"	99	96	2.32

Atom	x (Å)	y (Å)
C1	-1.087	-1.592
O2	-1.069	-2.801
C3	0.105	-0.745
C4	0.000	0.596
C5	1.115	1.517
C6	0.969	2.848
H7	-2.053	-1.027
H8	1.073	-1.251
H9	-1.002	1.038
H10	2.116	1.081
H11	-0.022	3.307
H12	1.828	3.517

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2093	1.4623	2.4433	3.8100	4.8929	1.1195	2.1865	2.6315	4.1719	5.0137	5.8821
O2	1.2093		2.3677	3.5617	4.8394	6.0057	2.0293	2.6440	3.8399	5.0216	6.1976	6.9507
C3	1.4623	2.3677		1.3457	2.4777	3.6958	2.1766	1.0917	2.0995	2.7164	4.0545	4.5972
C4	2.4433	3.5617	1.3457		1.4462	2.4514	2.6169	2.1362	1.0954	2.1711	2.7110	3.4456
C5	3.8100	4.8394	2.4777	1.4462		1.3389	4.0628	2.7687	2.1708	1.0924	2.1201	2.1229
C6	4.8929	6.0057	3.6958	2.4514	1.3389		4.9136	4.1006	2.6761	2.1074	1.0913	1.0891
H7	1.1195	2.0293	2.1766	2.6169	4.0628	4.9136		3.1339	2.3165	4.6716	4.7862	5.9754
H8	2.1865	2.6440	1.0917	2.1362	2.7687	4.1006	3.1339		3.0898	2.5547	4.6878	4.8274
H9	2.6315	3.8399	2.0995	1.0954	2.1708	2.6761	2.3165	3.0898		3.1190	2.4720	3.7625
H10	4.1719	5.0216	2.7164	2.1711	1.0924	2.1074	4.6716	2.5547	3.1190		3.0866	2.4530
H11	5.0137	6.1976	4.0545	2.7110	2.1201	1.0913	4.7862	4.6878	2.4720	3.0866		1.8616
H12	5.8821	6.9507	4.5972	3.4456	2.1229	1.0891	5.9754	4.8274	3.7625	2.4530	1.8616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.888	C1	C3	H8	117.023
O2	C1	C3	124.533	O2	C1	H7	121.192
C3	C1	H7	114.275	C3	C4	C5	125.072
C3	C4	H9	118.279	C4	C3	H8	122.088
C4	C5	C6	123.290	C4	C5	H10	116.883
C5	C4	H9	116.649	C5	C6	H11	121.144
C5	C6	H12	121.602	C6	C5	H10	119.827
H11	C6	H12	117.254

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B1B95/cc-pVDZ

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	0.190
2	O	-0.217
3	C	-0.066
4	C	0.035
5	C	-0.050
6	C	0.024
7	H	-0.017
8	H	0.011
9	H	0.005
10	H	0.006
11	H	0.035
12	H	0.045

	x	y	z	Total
	0.936	3.669	0.000	3.786
CHELPG
AIM
ESP

	x	y	z
x	8.453	2.653	0.000
y	2.653	17.079	0.000
z	0.000	0.000	3.555

<r²>	240.951
(<r²>)^1/2	15.523

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)