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	hartrees
Energy at 0K	-269.119667
Energy at 298.15K	-269.125288
HF Energy	-269.119667
Nuclear repulsion energy	193.472182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3144	11.50
2	A'	3233	3084	6.03
3	A'	3209	3060	8.32
4	A'	3196	3048	7.54
5	A'	3171	3024	7.90
6	A'	2977	2839	102.10
7	A'	1742	1662	37.38
8	A'	1738	1658	340.86
9	A'	1685	1607	0.23
10	A'	1497	1428	8.14
11	A'	1432	1365	3.42
12	A'	1364	1301	2.17
13	A'	1350	1287	2.10
14	A'	1306	1246	2.65
15	A'	1233	1176	26.67
16	A'	1169	1115	93.69
17	A'	993	947	7.83
18	A'	609	581	16.89
19	A'	441	421	0.39
20	A'	382	365	5.56
21	A'	147	140	6.37
22	A"	1075	1025	52.44
23	A"	1045	997	0.41
24	A"	1020	973	47.11
25	A"	997	951	17.44
26	A"	917	874	11.77
27	A"	669	638	3.05
28	A"	286	273	8.63
29	A"	224	214	1.43
30	A"	103	98	3.26

Atom	x (Å)	y (Å)
C1	-1.105	-1.574
O2	-1.093	-2.811
C3	0.088	-0.742
C4	0.000	0.604
C5	1.130	1.507
C6	1.008	2.843
H7	-2.063	-1.025
H8	1.046	-1.252
H9	-0.989	1.062
H10	2.117	1.055
H11	0.036	3.324
H12	1.871	3.496

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2377	1.4536	2.4418	3.8059	4.8963	1.1044	2.1743	2.6378	4.1582	5.0287	5.8787
O2	1.2377		2.3819	3.5858	4.8569	6.0322	2.0329	2.6466	3.8744	5.0250	6.2383	6.9691
C3	1.4536	2.3819		1.3493	2.4794	3.7021	2.1696	1.0847	2.1009	2.7110	4.0670	4.5986
C4	2.4418	3.5858	1.3493		1.4465	2.4558	2.6289	2.1297	1.0895	2.1647	2.7205	3.4447
C5	3.8059	4.8569	2.4794	1.4465		1.3417	4.0755	2.7600	2.1649	1.0861	2.1210	2.1226
C6	4.8963	6.0322	3.7021	2.4558	1.3417		4.9395	4.0951	2.6760	2.1046	1.0848	1.0822
H7	1.1044	2.0329	2.1696	2.6289	4.0755	4.9395		3.1171	2.3473	4.6695	4.8292	5.9935
H8	2.1743	2.6466	1.0847	2.1297	2.7600	4.0951	3.1171		3.0804	2.5432	4.6858	4.8190
H9	2.6378	3.8744	2.1009	1.0895	2.1649	2.6760	2.3473	3.0804		3.1060	2.4835	3.7557
H10	4.1582	5.0250	2.7110	2.1647	1.0861	2.1046	4.6695	2.5432	3.1060		3.0795	2.4538
H11	5.0287	6.2383	4.0670	2.7205	2.1210	1.0848	4.8292	4.6858	2.4835	3.0795		1.8435
H12	5.8787	6.9691	4.5986	3.4447	2.1226	1.0822	5.9935	4.8190	3.7557	2.4538	1.8435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.147	C1	C3	H8	117.136
O2	C1	C3	124.314	O2	C1	H7	120.339
C3	C1	H7	115.347	C3	C4	C5	124.915
C3	C4	H9	118.572	C4	C3	H8	121.717
C4	C5	C6	123.431	C4	C5	H10	116.742
C5	C4	H9	116.513	C5	C6	H11	121.519
C5	C6	H12	121.897	C6	C5	H10	119.826
H11	C6	H12	116.584

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B1B95/6-31G

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	-0.418
3	C	-0.168
4	C	-0.132
5	C	-0.100
6	C	-0.334
7	H	0.130
8	H	0.182
9	H	0.167
10	H	0.169
11	H	0.163
12	H	0.167

	x	y	z	Total
	1.052	4.289	0.000	4.416
CHELPG
AIM
ESP

	x	y	z
x	7.828	2.866	0.000
y	2.866	17.131	0.000
z	0.000	0.000	2.751

<r²>	242.461
(<r²>)^1/2	15.571

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)