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	hartrees
Energy at 0K	-269.262219
Energy at 298.15K	-269.267808
HF Energy	-269.262219
Nuclear repulsion energy	192.444309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3143	16.25
2	A'	3200	3079	9.80
3	A'	3178	3057	9.27
4	A'	3169	3049	13.54
5	A'	3141	3022	9.42
6	A'	2940	2828	118.26
7	A'	1701	1636	20.84
8	A'	1680	1616	291.14
9	A'	1644	1581	21.19
10	A'	1497	1441	7.81
11	A'	1426	1372	8.74
12	A'	1364	1312	1.22
13	A'	1346	1295	3.28
14	A'	1306	1256	0.72
15	A'	1227	1181	32.03
16	A'	1154	1111	88.28
17	A'	988	951	7.00
18	A'	601	578	16.51
19	A'	437	421	0.54
20	A'	378	363	5.23
21	A'	146	141	5.99
22	A"	1071	1031	60.10
23	A"	1028	989	1.06
24	A"	1005	967	28.39
25	A"	986	948	26.15
26	A"	906	872	10.20
27	A"	663	638	2.64
28	A"	285	274	8.09
29	A"	226	217	1.22
30	A"	103	99	2.90

Atom	x (Å)	y (Å)
C1	-1.116	-1.577
O2	-1.103	-2.827
C3	0.082	-0.746
C4	0.000	0.611
C5	1.138	1.510
C6	1.024	2.856
H7	-2.077	-1.028
H8	1.041	-1.258
H9	-0.988	1.074
H10	2.125	1.053
H11	0.054	3.345
H12	1.894	3.503

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2503	1.4576	2.4560	3.8223	4.9226	1.1067	2.1798	2.6539	4.1735	5.0594	5.9050
O2	1.2503		2.3947	3.6107	4.8820	6.0683	2.0456	2.6565	3.9027	5.0471	6.2800	7.0041
C3	1.4576	2.3947		1.3596	2.4912	3.7234	2.1771	1.0868	2.1114	2.7222	4.0915	4.6197
C4	2.4560	3.6107	1.3596		1.4504	2.4677	2.6459	2.1392	1.0914	2.1708	2.7348	3.4573
C5	3.8223	4.8820	2.4912	1.4504		1.3508	4.0962	2.7698	2.1707	1.0882	2.1315	2.1318
C6	4.9226	6.0683	3.7234	2.4677	1.3508		4.9705	4.1141	2.6884	2.1132	1.0867	1.0842
H7	1.1067	2.0456	2.1771	2.6459	4.0962	4.9705		3.1259	2.3673	4.6891	4.8651	6.0253
H8	2.1798	2.6565	1.0868	2.1392	2.7698	4.1141	3.1259		3.0910	2.5524	4.7079	4.8372
H9	2.6539	3.9027	2.1114	1.0914	2.1707	2.6884	2.3673	3.0910		3.1138	2.4992	3.7698
H10	4.1735	5.0471	2.7222	2.1708	1.0882	2.1132	4.6891	2.5524	3.1138		3.0900	2.4617
H11	5.0594	6.2800	4.0915	2.7348	2.1315	1.0867	4.8651	4.7079	2.4992	3.0900		1.8470
H12	5.9050	7.0041	4.6197	3.4573	2.1318	1.0842	6.0253	4.8372	3.7698	2.4617	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.298	C1	C3	H8	117.150
O2	C1	C3	124.163	O2	C1	H7	120.309
C3	C1	H7	115.528	C3	C4	C5	124.855
C3	C4	H9	118.549	C4	C3	H8	121.552
C4	C5	C6	123.480	C4	C5	H10	116.820
C5	C4	H9	116.596	C5	C6	H11	121.585
C5	C6	H12	121.818	C6	C5	H10	119.700
H11	C6	H12	116.597

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: TPSSh/6-31G

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	0.175
2	O	-0.423
3	C	-0.162
4	C	-0.128
5	C	-0.097
6	C	-0.331
7	H	0.128
8	H	0.179
9	H	0.165
10	H	0.167
11	H	0.162
12	H	0.165

	x	y	z	Total
	1.123	4.333	0.000	4.476
CHELPG
AIM
ESP

	x	y	z
x	8.151	3.216	0.000
y	3.216	17.726	0.000
z	0.000	0.000	2.777

<r²>	244.867
(<r²>)^1/2	15.648

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)