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	hartrees
Energy at 0K	-271.004591
Energy at 298.15K	-271.015455
Nuclear repulsion energy	230.751231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2983	36.86
2	A'	3061	2924	30.49
3	A'	3044	2907	19.05
4	A'	3037	2901	36.71
5	A'	3030	2894	13.78
6	A'	2937	2805	135.39
7	A'	1864	1780	115.11
8	A'	1543	1474	12.01
9	A'	1528	1460	0.47
10	A'	1523	1455	1.15
11	A'	1498	1431	13.92
12	A'	1455	1390	3.65
13	A'	1452	1387	6.36
14	A'	1443	1379	11.39
15	A'	1400	1337	11.14
16	A'	1303	1244	7.35
17	A'	1160	1107	10.68
18	A'	1104	1055	0.43
19	A'	1068	1021	1.12
20	A'	940	898	0.94
21	A'	920	879	8.73
22	A'	705	673	15.14
23	A'	405	386	1.75
24	A'	302	288	4.31
25	A'	143	136	4.75
26	A"	3122	2981	69.23
27	A"	3107	2967	17.05
28	A"	3071	2933	4.56
29	A"	3063	2925	10.52
30	A"	1531	1463	9.23
31	A"	1359	1298	0.15
32	A"	1342	1282	0.12
33	A"	1267	1210	0.08
34	A"	1186	1132	0.37
35	A"	997	952	0.39
36	A"	874	835	0.21
37	A"	752	718	1.13
38	A"	681	651	3.89
39	A"	248	237	0.00
40	A"	174	167	1.86
41	A"	113	108	0.78
42	A"	76	72	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.838	-2.059	0.000
C2	-0.361	-1.136	0.000
C3	0.000	0.347	0.000
C4	-1.233	1.255	0.000
C5	-0.869	2.742	0.000
O6	1.984	-1.690	0.000
H7	0.605	-3.147	0.000
H8	-0.979	-1.394	0.875
H9	-0.979	-1.394	-0.875
H10	0.625	0.567	-0.876
H11	0.625	0.567	0.876
H12	-1.853	1.027	0.880
H13	-1.853	1.027	-0.880
H14	-1.764	3.374	0.000
H15	-0.276	3.000	-0.885
H16	-0.276	3.000	0.885

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5134	2.5486	3.9082	5.0955	1.2046	1.1125	2.1231	2.1231	2.7768	2.7768	4.1882	4.1882	6.0243	5.2558	5.2558
C2	1.5134		1.5268	2.5450	3.9108	2.4099	2.2314	1.1015	1.1015	2.1538	2.1538	2.7711	2.7711	4.7232	4.2307	4.2307
C3	2.5486	1.5268		1.5310	2.5470	2.8439	3.5468	2.1811	2.1811	1.0978	1.0978	2.1606	2.1606	3.5031	2.8100	2.8100
C4	3.9082	2.5450	1.5310		1.5307	4.3616	4.7707	2.8015	2.8015	2.1660	2.1660	1.0995	1.0995	2.1846	2.1786	2.1786
C5	5.0955	3.9108	2.5470	1.5307		5.2706	6.0707	4.2289	4.2289	2.7797	2.7797	2.1632	2.1632	1.0958	1.0966	1.0966
O6	1.2046	2.4099	2.8439	4.3616	5.2706		2.0067	3.1036	3.1036	2.7764	2.7764	4.7832	4.7832	6.3001	5.2808	5.2808
H7	1.1125	2.2314	3.5468	4.7707	6.0707	2.0067		2.5193	2.5193	3.8163	3.8163	4.9238	4.9238	6.9384	6.2731	6.2731
H8	2.1231	1.1015	2.1811	2.8015	4.2289	3.1036	2.5193		1.7494	3.0792	2.5334	2.5747	3.1155	4.9112	4.7858	4.4504
H9	2.1231	1.1015	2.1811	2.8015	4.2289	3.1036	2.5193	1.7494		2.5334	3.0792	3.1155	2.5747	4.9112	4.4504	4.7858
H10	2.7768	2.1538	1.0978	2.1660	2.7797	2.7764	3.8163	3.0792	2.5334		1.7512	3.0707	2.5197	3.7883	2.5943	3.1354
H11	2.7768	2.1538	1.0978	2.1660	2.7797	2.7764	3.8163	2.5334	3.0792	1.7512		2.5197	3.0707	3.7883	3.1354	2.5943
H12	4.1882	2.7711	2.1606	1.0995	2.1632	4.7832	4.9238	2.5747	3.1155	3.0707	2.5197		1.7590	2.5075	3.0810	2.5255
H13	4.1882	2.7711	2.1606	1.0995	2.1632	4.7832	4.9238	3.1155	2.5747	2.5197	3.0707	1.7590		2.5075	2.5255	3.0810
H14	6.0243	4.7232	3.5031	2.1846	1.0958	6.3001	6.9384	4.9112	4.9112	3.7883	3.7883	2.5075	2.5075		1.7715	1.7715
H15	5.2558	4.2307	2.8100	2.1786	1.0966	5.2808	6.2731	4.7858	4.4504	2.5943	3.1354	3.0810	2.5255	1.7715		1.7704
H16	5.2558	4.2307	2.8100	2.1786	1.0966	5.2808	6.2731	4.4504	4.7858	3.1354	2.5943	2.5255	3.0810	1.7715	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.923	C1	C2	H8	107.525
C1	C2	H9	107.525	C2	C1	O6	124.524
C2	C1	H7	115.530	C2	C3	C4	112.667
C2	C3	H10	109.204	C2	C3	H11	109.204
C3	C2	H8	111.131	C3	C2	H9	111.131
C3	C4	C5	112.583	C3	C4	H12	109.341
C3	C4	H13	109.341	C4	C3	H10	109.863
C4	C3	H11	109.863	C4	C5	H14	111.484
C4	C5	H15	110.958	C4	C5	H16	110.958
C5	C4	H12	109.565	C5	C4	H13	109.565
O6	C1	H7	119.947	H8	C2	H9	105.136
H10	C3	H11	105.806	H12	C4	H13	106.244
H14	C5	H15	107.809	H14	C5	H16	107.809
H15	C5	H16	107.658

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: CCD/6-311G*

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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All results from a given calculation for C5H10O (Pentanal)

using model chemistry: CCD/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)