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	hartrees
Energy at 0K	-269.266698
Energy at 298.15K	-269.272254
HF Energy	-269.266698
Nuclear repulsion energy	194.376320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3124	5.45
2	A'	3206	3061	4.41
3	A'	3190	3046	5.62
4	A'	3176	3032	5.32
5	A'	3158	3015	5.34
6	A'	2893	2762	100.35
7	A'	1822	1740	332.21
8	A'	1723	1645	64.16
9	A'	1675	1599	25.65
10	A'	1459	1392	4.45
11	A'	1422	1358	0.57
12	A'	1326	1266	3.19
13	A'	1319	1259	1.98
14	A'	1260	1203	4.49
15	A'	1198	1143	24.77
16	A'	1136	1085	105.32
17	A'	965	921	5.74
18	A'	600	572	15.59
19	A'	433	414	0.46
20	A'	379	362	3.85
21	A'	146	139	5.66
22	A"	1068	1020	30.35
23	A"	1038	991	5.79
24	A"	1005	959	10.61
25	A"	969	926	26.21
26	A"	892	852	6.33
27	A"	663	633	1.77
28	A"	288	275	5.73
29	A"	215	205	1.28
30	A"	98	93	2.68

Atom	x (Å)	y (Å)
C1	-1.082	-1.594
O2	-1.064	-2.800
C3	0.108	-0.744
C4	0.000	0.595
C5	1.110	1.519
C6	0.961	2.846
H7	-2.043	-1.032
H8	1.072	-1.244
H9	-0.998	1.034
H10	2.107	1.086
H11	-0.024	3.303
H12	1.811	3.517

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2067	1.4620	2.4411	3.8069	4.8869	1.1136	2.1813	2.6285	4.1653	5.0098	5.8723
O2	1.2067		2.3668	3.5577	4.8354	5.9981	2.0214	2.6420	3.8342	5.0157	6.1913	6.9402
C3	1.4620	2.3668		1.3427	2.4747	3.6896	2.1703	1.0859	2.0929	2.7103	4.0488	4.5882
C4	2.4411	3.5577	1.3427		1.4445	2.4477	2.6118	2.1282	1.0899	2.1637	2.7084	3.4377
C5	3.8069	4.8354	2.4747	1.4445		1.3354	4.0561	2.7633	2.1631	1.0869	2.1139	2.1171
C6	4.8869	5.9981	3.6896	2.4477	1.3354		4.9054	4.0916	2.6685	2.1004	1.0852	1.0831
H7	1.1136	2.0214	2.1703	2.6118	4.0561	4.9054		3.1219	2.3151	4.6597	4.7826	5.9622
H8	2.1813	2.6420	1.0859	2.1282	2.7633	4.0916	3.1219		3.0771	2.5500	4.6772	4.8178
H9	2.6285	3.8342	2.0929	1.0899	2.1631	2.6685	2.3151	3.0771		3.1054	2.4699	3.7492
H10	4.1653	5.0157	2.7103	2.1637	1.0869	2.1004	4.6597	2.5500	3.1054		3.0749	2.4484
H11	5.0098	6.1913	4.0488	2.7084	2.1139	1.0852	4.7826	4.6772	2.4699	3.0749		1.8471
H12	5.8723	6.9402	4.5882	3.4377	2.1171	1.0831	5.9622	4.8178	3.7492	2.4484	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.947	C1	C3	H8	117.002
O2	C1	C3	124.698	O2	C1	H7	121.140
C3	C1	H7	114.162	C3	C4	C5	125.171
C3	C4	H9	118.341	C4	C3	H8	122.050
C4	C5	C6	123.349	C4	C5	H10	116.756
C5	C4	H9	116.489	C5	C6	H11	121.338
C5	C6	H12	121.826	C6	C5	H10	119.895
H11	C6	H12	116.836

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.153
2	O	-0.299
3	C	-0.206
4	C	-0.062
5	C	-0.040
6	C	-0.367
7	H	0.092
8	H	0.144
9	H	0.136
10	H	0.138
11	H	0.151
12	H	0.160

	x	y	z	Total
	0.977	3.808	0.000	3.931
CHELPG
AIM
ESP

	x	y	z
x	8.358	2.778	0.000
y	2.778	16.953	0.000
z	0.000	0.000	3.927

<r²>	240.129
(<r²>)^1/2	15.496

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)