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	hartrees
Energy at 0K	-269.019278
Energy at 298.15K	-269.024813
HF Energy	-269.019278
Nuclear repulsion energy	193.932269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3122	7.76
2	A'	3218	3061	5.35
3	A'	3200	3043	6.27
4	A'	3190	3033	7.80
5	A'	3166	3011	6.79
6	A'	2916	2773	111.46
7	A'	1824	1735	339.83
8	A'	1735	1650	63.18
9	A'	1685	1603	24.48
10	A'	1474	1402	4.21
11	A'	1432	1362	0.55
12	A'	1336	1271	3.04
13	A'	1332	1267	2.28
14	A'	1275	1212	4.50
15	A'	1210	1150	25.25
16	A'	1150	1094	105.79
17	A'	974	926	6.34
18	A'	604	574	16.19
19	A'	435	414	0.48
20	A'	382	363	4.42
21	A'	148	140	5.63
22	A"	1063	1011	39.71
23	A"	1029	979	6.02
24	A"	996	947	12.75
25	A"	961	914	32.59
26	A"	885	841	8.12
27	A"	658	626	2.12
28	A"	287	273	6.67
29	A"	217	207	1.27
30	A"	99	94	2.62

Atom	x (Å)	y (Å)
C1	-1.090	-1.590
O2	-1.074	-2.803
C3	0.102	-0.745
C4	0.000	0.599
C5	1.118	1.515
C6	0.976	2.848
H7	-2.054	-1.030
H8	1.066	-1.249
H9	-0.997	1.044
H10	2.115	1.076
H11	-0.007	3.312
H12	1.833	3.514

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2135	1.4615	2.4452	3.8105	4.8950	1.1143	2.1832	2.6361	4.1692	5.0204	5.8818
O2	1.2135		2.3706	3.5675	4.8430	6.0112	2.0259	2.6446	3.8486	5.0219	6.2079	6.9540
C3	1.4615	2.3706		1.3474	2.4780	3.6972	2.1748	1.0880	2.0998	2.7145	4.0586	4.5972
C4	2.4452	3.5675	1.3474		1.4458	2.4515	2.6216	2.1334	1.0920	2.1681	2.7136	3.4436
C5	3.8105	4.8430	2.4780	1.4458		1.3399	4.0672	2.7650	2.1668	1.0891	2.1203	2.1228
C6	4.8950	6.0112	3.6972	2.4515	1.3399		4.9213	4.0978	2.6728	2.1057	1.0876	1.0854
H7	1.1143	2.0259	2.1748	2.6216	4.0672	4.9213		3.1277	2.3286	4.6709	4.8008	5.9798
H8	2.1832	2.6446	1.0880	2.1334	2.7650	4.0978	3.1277		3.0849	2.5511	4.6861	4.8247
H9	2.6361	3.8486	2.0998	1.0920	2.1668	2.6728	2.3286	3.0849		3.1119	2.4743	3.7557
H10	4.1692	5.0219	2.7145	2.1681	1.0891	2.1057	4.6709	2.5511	3.1119		3.0826	2.4542
H11	5.0204	6.2079	4.0586	2.7136	2.1203	1.0876	4.8008	4.6861	2.4743	3.0826		1.8508
H12	5.8818	6.9540	4.5972	3.4436	2.1228	1.0854	5.9798	4.8247	3.7557	2.4542	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.988	C1	C3	H8	117.052
O2	C1	C3	124.543	O2	C1	H7	120.929
C3	C1	H7	114.527	C3	C4	C5	125.001
C3	C4	H9	118.432	C4	C3	H8	121.960
C4	C5	C6	123.254	C4	C5	H10	116.892
C5	C4	H9	116.567	C5	C6	H11	121.383
C5	C6	H12	121.808	C6	C5	H10	119.853
H11	C6	H12	116.809

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HSEh1PBE/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	0.216
2	O	-0.418
3	C	-0.207
4	C	-0.135
5	C	-0.099
6	C	-0.386
7	H	0.123
8	H	0.186
9	H	0.175
10	H	0.177
11	H	0.181
12	H	0.187

	x	y	z	Total
	1.003	3.919	0.000	4.046
CHELPG
AIM
ESP

	x	y	z
x	8.065	2.796	0.000
y	2.796	16.959	0.000
z	0.000	0.000	3.106

<r²>	241.129
(<r²>)^1/2	15.528

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)