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	hartrees
Energy at 0K	-265.801385
Energy at 298.15K	-265.806508
HF Energy	-265.801385
Nuclear repulsion energy	190.455720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3161	0.60
2	A'	3472	3072	0.04
3	A'	3468	3070	12.36
4	A'	3448	3052	8.53
5	A'	3414	3021	51.81
6	A'	3193	2826	44.48
7	A'	1822	1612	0.52
8	A'	1801	1594	81.94
9	A'	1775	1571	7.38
10	A'	1562	1382	1.26
11	A'	1478	1308	4.38
12	A'	1406	1244	4.21
13	A'	1398	1237	0.71
14	A'	1335	1181	1.99
15	A'	1250	1106	4.73
16	A'	1139	1008	82.96
17	A'	1014	898	2.31
18	A'	599	530	6.08
19	A'	438	388	0.26
20	A'	382	338	2.15
21	A'	150	132	2.00
22	A"	1126	996	21.84
23	A"	1071	948	3.50
24	A"	993	879	16.72
25	A"	984	871	2.27
26	A"	891	788	3.58
27	A"	675	597	0.86
28	A"	271	240	2.83
29	A"	204	180	0.70
30	A"	93	82	0.76

Atom	x (Å)	y (Å)
C1	-1.152	-1.600
O2	-1.140	-2.856
C3	0.078	-0.732
C4	0.000	0.620
C5	1.166	1.525
C6	1.068	2.866
H7	-2.108	-1.006
H8	1.052	-1.240
H9	-0.992	1.098
H10	2.155	1.045
H11	0.095	3.372
H12	1.955	3.510

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2563	1.5055	2.5013	3.8905	4.9868	1.1259	2.2332	2.7031	4.2346	5.1257	5.9798
O2	1.2563		2.4492	3.6589	4.9510	6.1332	2.0884	2.7239	3.9574	5.1069	6.3494	7.0784
C3	1.5055	2.4492		1.3543	2.5050	3.7310	2.2031	1.0989	2.1198	2.7333	4.1034	4.6379
C4	2.5013	3.6589	1.3543		1.4758	2.4863	2.6622	2.1374	1.1010	2.1968	2.7530	3.4883
C5	3.8905	4.9510	2.5050	1.4758		1.3447	4.1380	2.7670	2.1999	1.0992	2.1353	2.1359
C6	4.9868	6.1332	3.7310	2.4863	1.3447		5.0072	4.1057	2.7140	2.1208	1.0965	1.0959
H7	1.1259	2.0884	2.2031	2.6622	4.1380	5.0072		3.1689	2.3816	4.7308	4.9005	6.0738
H8	2.2332	2.7239	1.0989	2.1374	2.7670	4.1057	3.1689		3.1059	2.5373	4.7101	4.8347
H9	2.7031	3.9574	2.1198	1.1010	2.1999	2.7140	2.3816	3.1059		3.1477	2.5199	3.8074
H10	4.2346	5.1069	2.7333	2.1968	1.0992	2.1208	4.7308	2.5373	3.1477		3.1078	2.4729
H11	5.1257	6.3494	4.1034	2.7530	2.1353	1.0965	4.9005	4.7101	2.5199	3.1078		1.8645
H12	5.9798	7.0784	4.6379	3.4883	2.1359	1.0959	6.0738	4.8347	3.8074	2.4729	1.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.918	C1	C3	H8	117.216
O2	C1	C3	124.707	O2	C1	H7	122.384
C3	C1	H7	112.909	C3	C4	C5	124.476
C3	C4	H9	119.035	C4	C3	H8	120.866
C4	C5	C6	123.583	C4	C5	H10	116.343
C5	C4	H9	116.489	C5	C6	H11	121.688
C5	C6	H12	121.792	C6	C5	H10	120.073
H11	C6	H12	116.520

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3PW91/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	0.070
2	O	-0.168
3	C	-0.098
4	C	-0.069
5	C	-0.081
6	C	-0.153
7	H	0.060
8	H	0.090
9	H	0.086
10	H	0.088
11	H	0.086
12	H	0.089

	x	y	z	Total
	0.505	2.251	0.000	2.307
CHELPG
AIM
ESP

	x	y	z
x	4.817	2.268	0.000
y	2.268	11.662	0.000
z	0.000	0.000	1.086

<r²>	247.437
(<r²>)^1/2	15.730

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)