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	hartrees
Energy at 0K	-267.754516
Energy at 298.15K	-267.760353
HF Energy	-267.754516
Nuclear repulsion energy	195.546327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3051	9.51
2	A'	3326	3009	5.11
3	A'	3310	2994	4.46
4	A'	3292	2978	8.99
5	A'	3285	2971	3.15
6	A'	3093	2798	72.86
7	A'	1962	1775	602.85
8	A'	1858	1680	37.58
9	A'	1786	1616	38.78
10	A'	1573	1423	4.48
11	A'	1530	1384	1.40
12	A'	1432	1295	1.80
13	A'	1423	1287	2.90
14	A'	1366	1236	1.16
15	A'	1276	1154	54.53
16	A'	1181	1069	113.25
17	A'	1026	928	2.43
18	A'	645	584	19.62
19	A'	457	413	1.12
20	A'	416	376	5.15
21	A'	165	149	8.52
22	A"	1151	1041	14.42
23	A"	1137	1028	32.82
24	A"	1107	1001	47.26
25	A"	1081	978	16.13
26	A"	971	878	10.42
27	A"	713	645	3.69
28	A"	302	273	9.90
29	A"	214	194	2.39
30	A"	101	91	4.52

Atom	x (Å)	y (Å)
C1	-1.121	-1.573
O2	-1.110	-2.758
C3	0.087	-0.734
C4	0.000	0.588
C5	1.145	1.494
C6	1.026	2.809
H7	-2.069	-1.024
H8	1.031	-1.246
H9	-0.974	1.048
H10	2.121	1.043
H11	0.064	3.288
H12	1.887	3.449

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1855	1.4707	2.4345	3.8135	4.8795	1.0953	2.1773	2.6243	4.1657	5.0028	5.8536
O2	1.1855		2.3513	3.5255	4.8132	5.9627	1.9820	2.6210	3.8081	4.9884	6.1587	6.8924
C3	1.4707	2.3513		1.3250	2.4669	3.6654	2.1755	1.0744	2.0736	2.7009	4.0218	4.5538
C4	2.4345	3.5255	1.3250		1.4602	2.4463	2.6231	2.1044	1.0771	2.1690	2.7003	3.4269
C5	3.8135	4.8132	2.4669	1.4602		1.3201	4.0833	2.7429	2.1659	1.0751	2.0941	2.0906
C6	4.8795	5.9627	3.6654	2.4463	1.3201		4.9266	4.0552	2.6652	2.0779	1.0746	1.0727
H7	1.0953	1.9820	2.1755	2.6231	4.0833	4.9266		3.1085	2.3431	4.6721	4.8104	5.9713
H8	2.1773	2.6210	1.0744	2.1044	2.7429	4.0552	3.1085		3.0469	2.5352	4.6360	4.7724
H9	2.6243	3.8081	2.0736	1.0771	2.1659	2.6652	2.3431	3.0469		3.0950	2.4690	3.7353
H10	4.1657	4.9884	2.7009	2.1690	1.0751	2.0779	4.6721	2.5352	3.0950		3.0447	2.4173
H11	5.0028	6.1587	4.0218	2.7003	2.0941	1.0746	4.8104	4.6360	2.4690	3.0447		1.8302
H12	5.8536	6.8924	4.5538	3.4269	2.0906	1.0727	5.9713	4.7724	3.7353	2.4173	1.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.011	C1	C3	H8	116.764
O2	C1	C3	124.202	O2	C1	H7	120.631
C3	C1	H7	115.167	C3	C4	C5	124.601
C3	C4	H9	119.001	C4	C3	H8	122.226
C4	C5	C6	123.177	C4	C5	H10	116.817
C5	C4	H9	116.398	C5	C6	H11	121.634
C5	C6	H12	121.439	C6	C5	H10	120.006
H11	C6	H12	116.927

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/daug-cc-pVTZ

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	0.066
2	O	-1.162
3	C	-0.451
4	C	0.094
5	C	0.395
6	C	-1.851
7	H	0.747
8	H	0.199
9	H	0.505
10	H	0.361
11	H	0.754
12	H	0.343

	x	y	z	Total
	0.824	4.198	0.000	4.278
CHELPG
AIM
ESP

	x	y	z
x	8.592	2.382	0.000
y	2.382	17.305	0.000
z	0.000	0.000	6.203

<r²>	239.386
(<r²>)^1/2	15.472

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)