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	hartrees
Energy at 0K	-268.997824
Energy at 298.15K	-269.003240
HF Energy	-268.997824
Nuclear repulsion energy	192.207937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3163	5.65
2	A'	3102	3084	6.62
3	A'	3088	3070	5.70
4	A'	3077	3059	5.78
5	A'	3055	3037	6.60
6	A'	2748	2732	130.72
7	A'	1722	1712	278.76
8	A'	1647	1638	59.47
9	A'	1603	1594	17.46
10	A'	1388	1380	4.40
11	A'	1347	1340	0.10
12	A'	1268	1261	2.83
13	A'	1259	1252	3.45
14	A'	1206	1199	6.65
15	A'	1147	1141	7.17
16	A'	1106	1100	99.39
17	A'	933	928	5.83
18	A'	581	578	14.82
19	A'	421	419	0.53
20	A'	369	367	3.46
21	A'	142	141	4.31
22	A"	1017	1011	33.36
23	A"	982	976	3.62
24	A"	950	944	6.57
25	A"	907	902	23.45
26	A"	853	848	5.92
27	A"	635	632	1.67
28	A"	282	280	4.52
29	A"	217	215	0.97
30	A"	97	96	1.69

Atom	x (Å)	y (Å)
C1	-1.092	-1.606
O2	-1.073	-2.832
C3	0.103	-0.752
C4	0.000	0.607
C5	1.118	1.529
C6	0.976	2.876
H7	-2.069	-1.030
H8	1.080	-1.262
H9	-1.013	1.053
H10	2.129	1.087
H11	-0.021	3.344
H12	1.847	3.547

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2262	1.4683	2.4678	3.8354	4.9364	1.1349	2.1991	2.6600	4.1979	5.0646	5.9324
O2	1.2262		2.3893	3.6027	4.8804	6.0650	2.0598	2.6648	3.8853	5.0603	6.2651	7.0158
C3	1.4683	2.3893		1.3628	2.4966	3.7318	2.1893	1.1028	2.1215	2.7360	4.0978	4.6396
C4	2.4678	3.6027	1.3628		1.4488	2.4703	2.6381	2.1588	1.1065	2.1820	2.7370	3.4722
C5	3.8354	4.8804	2.4966	1.4488		1.3546	4.0867	2.7912	2.1831	1.1035	2.1426	2.1460
C6	4.9364	6.0650	3.7318	2.4703	1.3546		4.9526	4.1394	2.6985	2.1284	1.1017	1.0993
H7	1.1349	2.0598	2.1893	2.6381	4.0867	4.9526		3.1580	2.3347	4.7010	4.8292	6.0235
H8	2.1991	2.6648	1.1028	2.1588	2.7912	4.1394	3.1580		3.1207	2.5720	4.7358	4.8699
H9	2.6600	3.8853	2.1215	1.1065	2.1831	2.6985	2.3347	3.1207		3.1417	2.4967	3.7950
H10	4.1979	5.0603	2.7360	2.1820	1.1035	2.1284	4.7010	2.5720	3.1417		3.1172	2.4765
H11	5.0646	6.2651	4.0978	2.7370	2.1426	1.1017	4.8292	4.7358	2.4967	3.1172		1.8793
H12	5.9324	7.0158	4.6396	3.4722	2.1460	1.0993	6.0235	4.8699	3.7950	2.4765	1.8793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.262	C1	C3	H8	116.875
O2	C1	C3	124.689	O2	C1	H7	121.432
C3	C1	H7	113.879	C3	C4	C5	125.206
C3	C4	H9	118.062	C4	C3	H8	121.864
C4	C5	C6	123.534	C4	C5	H10	116.852
C5	C4	H9	116.732	C5	C6	H11	121.112
C5	C6	H12	121.629	C6	C5	H10	119.614
H11	C6	H12	117.260

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBE/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	0.145
2	O	-0.185
3	C	-0.038
4	C	0.047
5	C	-0.030
6	C	0.021
7	H	-0.026
8	H	-0.000
9	H	-0.006
10	H	-0.002
11	H	0.033
12	H	0.042

	x	y	z	Total
	1.055	3.611	0.000	3.762
CHELPG
AIM
ESP

	x	y	z
x	9.155	3.154	0.000
y	3.154	18.092	0.000
z	0.000	0.000	3.606

<r²>	245.002
(<r²>)^1/2	15.653

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)