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	hartrees
Energy at 0K	-269.343378
Energy at 298.15K	-269.348908
HF Energy	-269.343378
Nuclear repulsion energy	193.251664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3133	8.01
2	A'	3185	3071	6.13
3	A'	3167	3054	6.83
4	A'	3156	3043	6.97
5	A'	3139	3027	5.61
6	A'	2902	2798	95.44
7	A'	1760	1697	424.58
8	A'	1696	1636	69.96
9	A'	1650	1591	31.66
10	A'	1460	1408	4.16
11	A'	1414	1363	0.06
12	A'	1327	1279	1.57
13	A'	1318	1271	1.93
14	A'	1268	1222	1.86
15	A'	1199	1156	37.04
16	A'	1129	1089	112.09
17	A'	967	932	5.68
18	A'	603	581	16.66
19	A'	432	416	0.67
20	A'	385	371	4.38
21	A'	150	145	6.58
22	A"	1047	1010	50.56
23	A"	1018	981	3.90
24	A"	985	950	17.18
25	A"	957	923	30.16
26	A"	879	848	9.61
27	A"	651	628	3.23
28	A"	281	271	8.02
29	A"	215	207	1.73
30	A"	98	94	3.11

Atom	x (Å)	y (Å)
C1	-1.107	-1.588
O2	-1.093	-2.809
C3	0.091	-0.746
C4	0.000	0.604
C5	1.131	1.513
C6	1.006	2.852
H7	-2.073	-1.036
H8	1.052	-1.257
H9	-0.992	1.059
H10	2.123	1.064
H11	0.030	3.331
H12	1.873	3.504

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2211	1.4649	2.4557	3.8245	4.9174	1.1126	2.1841	2.6493	4.1800	5.0488	5.9004
O2	1.2211		2.3791	3.5837	4.8608	6.0378	2.0258	2.6476	3.8691	5.0348	6.2420	6.9754
C3	1.4649	2.3791		1.3526	2.4865	3.7122	2.1839	1.0880	2.1047	2.7214	4.0771	4.6083
C4	2.4557	3.5837	1.3526		1.4512	2.4630	2.6435	2.1373	1.0915	2.1728	2.7273	3.4527
C5	3.8245	4.8608	2.4865	1.4512		1.3449	4.0947	2.7708	2.1714	1.0890	2.1255	2.1250
C6	4.9174	6.0378	3.7122	2.4630	1.3449		4.9599	4.1090	2.6850	2.1081	1.0873	1.0851
H7	1.1126	2.0258	2.1839	2.6435	4.0947	4.9599		3.1327	2.3574	4.6930	4.8473	6.0159
H8	2.1841	2.6476	1.0880	2.1373	2.7708	4.1090	3.1327		3.0885	2.5566	4.7001	4.8312
H9	2.6493	3.8691	2.1047	1.0915	2.1714	2.6850	2.3574	3.0885		3.1157	2.4916	3.7672
H10	4.1800	5.0348	2.7214	2.1728	1.0890	2.1081	4.6930	2.5566	3.1157		3.0854	2.4525
H11	5.0488	6.2420	4.0771	2.7273	2.1255	1.0873	4.8473	4.7001	2.4916	3.0854		1.8515
H12	5.9004	6.9754	4.6083	3.4527	2.1250	1.0851	6.0159	4.8312	3.7672	2.4525	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.235	C1	C3	H8	116.877
O2	C1	C3	124.440	O2	C1	H7	120.401
C3	C1	H7	115.159	C3	C4	C5	124.916
C3	C4	H9	118.498	C4	C3	H8	121.888
C4	C5	C6	123.453	C4	C5	H10	116.887
C5	C4	H9	116.586	C5	C6	H11	121.472
C5	C6	H12	121.606	C6	C5	H10	119.660
H11	C6	H12	116.922

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/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	0.030
2	O	-0.405
3	C	-0.021
4	C	-0.084
5	C	0.022
6	C	-0.352
7	H	0.105
8	H	0.146
9	H	0.133
10	H	0.135
11	H	0.143
12	H	0.149

	x	y	z	Total
	1.032	4.297	0.000	4.419
CHELPG
AIM
ESP

	x	y	z
x	9.120	3.201	0.000
y	3.201	19.134	0.000
z	0.000	0.000	5.550

<r²>	244.008
(<r²>)^1/2	15.621

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)