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	hartrees
Energy at 0K	-267.844171
Energy at 298.15K	-267.849757
HF Energy	-267.844171
Nuclear repulsion energy	192.725359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3130	11.19
2	A'	3192	3083	6.78
3	A'	3164	3055	7.12
4	A'	3152	3044	7.38
5	A'	3122	3015	6.05
6	A'	2867	2768	127.94
7	A'	1684	1626	14.52
8	A'	1669	1612	226.50
9	A'	1642	1585	2.60
10	A'	1498	1447	4.45
11	A'	1433	1384	3.57
12	A'	1364	1318	1.35
13	A'	1344	1298	2.43
14	A'	1297	1253	2.14
15	A'	1203	1162	14.03
16	A'	1102	1064	107.33
17	A'	983	950	5.73
18	A'	598	578	13.72
19	A'	435	420	0.55
20	A'	380	367	4.31
21	A'	148	143	4.24
22	A"	1069	1033	60.93
23	A"	1042	1007	7.83
24	A"	1004	970	25.02
25	A"	973	940	33.31
26	A"	902	871	11.60
27	A"	661	638	3.53
28	A"	292	282	7.68
29	A"	224	217	0.67
30	A"	105	102	1.30

Atom	x (Å)	y (Å)
C1	-1.083	-1.591
O2	-1.083	-2.835
C3	0.115	-0.747
C4	0.000	0.601
C5	1.118	1.527
C6	0.966	2.865
H7	-2.026	-1.002
H8	1.082	-1.242
H9	-1.000	1.042
H10	2.116	1.092
H11	-0.021	3.322
H12	1.817	3.537

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2436	1.4658	2.4454	3.8173	4.9044	1.1115	2.1933	2.6342	4.1758	5.0263	5.8921
O2	1.2436		2.4073	3.6026	4.8861	6.0566	2.0608	2.6881	3.8774	5.0653	6.2474	7.0013
C3	1.4658	2.4073		1.3527	2.4855	3.7102	2.1559	1.0866	2.1071	2.7180	4.0705	4.6100
C4	2.4454	3.6026	1.3527		1.4521	2.4610	2.5837	2.1370	1.0924	2.1725	2.7206	3.4532
C5	3.8173	4.8861	2.4855	1.4521		1.3461	4.0355	2.7692	2.1730	1.0887	2.1257	2.1282
C6	4.9044	6.0566	3.7102	2.4610	1.3461		4.8892	4.1080	2.6808	2.1132	1.0877	1.0853
H7	1.1115	2.0608	2.1559	2.5837	4.0355	4.8892		3.1172	2.2871	4.6416	4.7661	5.9482
H8	2.1933	2.6881	1.0866	2.1370	2.7692	4.1080	3.1172		3.0899	2.5527	4.6948	4.8353
H9	2.6342	3.8774	2.1071	1.0924	2.1730	2.6808	2.2871	3.0899		3.1164	2.4811	3.7637
H10	4.1758	5.0653	2.7180	2.1725	1.0887	2.1132	4.6416	2.5527	3.1164		3.0886	2.4634
H11	5.0263	6.2474	4.0705	2.7206	2.1257	1.0877	4.7661	4.6948	2.4811	3.0886		1.8514
H12	5.8921	7.0013	4.6100	3.4532	2.1282	1.0853	5.9482	4.8353	3.7637	2.4634	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.316	C1	C3	H8	117.714
O2	C1	C3	125.174	O2	C1	H7	122.001
C3	C1	H7	112.825	C3	C4	C5	124.761
C3	C4	H9	118.648	C4	C3	H8	121.971
C4	C5	C6	123.122	C4	C5	H10	116.814
C5	C4	H9	116.591	C5	C6	H11	121.348
C5	C6	H12	121.794	C6	C5	H10	120.064
H11	C6	H12	116.858

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: TPSSh/3-21G*

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	0.233
2	O	-0.441
3	C	-0.282
4	C	-0.187
5	C	-0.215
6	C	-0.386
7	H	0.165
8	H	0.231
9	H	0.222
10	H	0.224
11	H	0.214
12	H	0.221

	x	y	z	Total
	1.021	3.775	0.000	3.911
CHELPG
AIM
ESP

	x	y	z
x	7.644	2.806	0.000
y	2.806	16.589	0.000
z	0.000	0.000	2.314

<r²>	243.622
(<r²>)^1/2	15.608

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)