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	hartrees
Energy at 0K	-48.837994
Energy at 298.15K	-48.849079
Nuclear repulsion energy	129.405928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	2941	79.16
2	A'	3172	2894	29.53
3	A'	3164	2887	132.91
4	A'	3142	2867	34.08
5	A'	3133	2859	24.14
6	A'	3128	2855	53.69
7	A'	1861	1698	177.85
8	A'	1652	1507	11.41
9	A'	1637	1494	0.59
10	A'	1634	1491	1.77
11	A'	1611	1470	16.91
12	A'	1555	1419	4.02
13	A'	1545	1409	3.19
14	A'	1523	1389	11.84
15	A'	1497	1366	15.38
16	A'	1411	1287	5.80
17	A'	1228	1121	11.30
18	A'	1155	1054	1.49
19	A'	1117	1019	2.04
20	A'	984	898	0.22
21	A'	969	884	3.25
22	A'	722	659	23.18
23	A'	419	383	2.27
24	A'	312	285	6.30
25	A'	149	136	7.51
26	A"	3234	2951	162.20
27	A"	3218	2937	5.15
28	A"	3177	2899	16.68
29	A"	3171	2893	15.32
30	A"	1636	1493	7.69
31	A"	1437	1311	0.25
32	A"	1422	1297	0.02
33	A"	1352	1234	0.27
34	A"	1276	1165	0.26
35	A"	1061	968	1.00
36	A"	938	856	0.11
37	A"	815	744	0.73
38	A"	751	685	3.44
39	A"	247	225	0.00
40	A"	161	147	3.56
41	A"	111	102	1.67
42	A"	70	64	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	-2.063	0.000
C2	-0.338	-1.145	0.000
C3	0.000	0.356	0.000
C4	-1.263	1.242	0.000
C5	-0.931	2.748	0.000
O6	2.034	-1.682	0.000
H7	0.657	-3.134	0.000
H8	-0.944	-1.406	0.869
H9	-0.944	-1.406	-0.869
H10	0.611	0.587	-0.869
H11	0.611	0.587	0.869
H12	-1.872	1.007	0.873
H13	-1.872	1.007	-0.873
H14	-1.836	3.349	0.000
H15	-0.350	3.019	-0.879
H16	-0.350	3.019	0.879

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5159	2.5700	3.9329	5.1359	1.2260	1.0923	2.1145	2.1145	2.8003	2.8003	4.2069	4.2069	6.0506	5.2991	5.2991
C2	1.5159		1.5387	2.5603	3.9376	2.4320	2.2240	1.0906	1.0906	2.1575	2.1575	2.7836	2.7836	4.7378	4.2558	4.2558
C3	2.5700	1.5387		1.5431	2.5664	2.8792	3.5515	2.1791	2.1791	1.0868	1.0868	2.1657	2.1657	3.5119	2.8259	2.8259
C4	3.9329	2.5603	1.5431		1.5417	4.4070	4.7790	2.8048	2.8048	2.1671	2.1671	1.0898	1.0898	2.1839	2.1825	2.1825
C5	5.1359	3.9376	2.5664	1.5417		5.3302	6.0923	4.2431	4.2431	2.7929	2.7929	2.1623	2.1623	1.0873	1.0877	1.0877
O6	1.2260	2.4320	2.8792	4.4070	5.3302		2.0017	3.1141	3.1141	2.8155	2.8155	4.8218	4.8218	6.3478	5.3435	5.3435
H7	1.0923	2.2240	3.5515	4.7790	6.0923	2.0017		2.5108	2.5108	3.8215	3.8215	4.9304	4.9304	6.9466	6.2966	6.2966
H8	2.1145	1.0906	2.1791	2.8048	4.2431	3.1141	2.5108		1.7374	3.0668	2.5271	2.5853	3.1173	4.9155	4.7940	4.4642
H9	2.1145	1.0906	2.1791	2.8048	4.2431	3.1141	2.5108	1.7374		2.5271	3.0668	3.1173	2.5853	4.9155	4.4642	4.7940
H10	2.8003	2.1575	1.0868	2.1671	2.7929	2.8155	3.8215	3.0668	2.5271		1.7374	3.0617	2.5180	3.7916	2.6150	3.1451
H11	2.8003	2.1575	1.0868	2.1671	2.7929	2.8155	3.8215	2.5271	3.0668	1.7374		2.5180	3.0617	3.7916	3.1451	2.6150
H12	4.2069	2.7836	2.1657	1.0898	2.1623	4.8218	4.9304	2.5853	3.1173	3.0617	2.5180		1.7461	2.4998	3.0709	2.5224
H13	4.2069	2.7836	2.1657	1.0898	2.1623	4.8218	4.9304	3.1173	2.5853	2.5180	3.0617	1.7461		2.4998	2.5224	3.0709
H14	6.0506	4.7378	3.5119	2.1839	1.0873	6.3478	6.9466	4.9155	4.9155	3.7916	3.7916	2.4998	2.4998		1.7580	1.7580
H15	5.2991	4.2558	2.8259	2.1825	1.0877	5.3435	6.2966	4.7940	4.4642	2.6150	3.1451	3.0709	2.5224	1.7580		1.7572
H16	5.2991	4.2558	2.8259	2.1825	1.0877	5.3435	6.2966	4.4642	4.7940	3.1451	2.6150	2.5224	3.0709	1.7580	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.561	C1	C2	H8	107.309
C1	C2	H9	107.309	C2	C1	O6	124.647
C2	C1	H7	116.056	C2	C3	C4	112.357
C2	C3	H10	109.312	C2	C3	H11	109.312
C3	C2	H8	110.793	C3	C2	H9	110.793
C3	C4	C5	112.598	C3	C4	H12	109.479
C3	C4	H13	109.479	C4	C3	H10	109.765
C4	C3	H11	109.765	C4	C5	H14	111.168
C4	C5	H15	111.024	C4	C5	H16	111.024
C5	C4	H12	109.311	C5	C4	H13	109.311
O6	C1	H7	119.297	H8	C2	H9	105.605
H10	C3	H11	106.137	H12	C4	H13	106.475
H14	C5	H15	107.858	H14	C5	H16	107.858
H15	C5	H16	107.757

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/CEP-121G

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	0.143
2	C	-0.343
3	C	-0.230
4	C	-0.193
5	C	-0.463
6	O	-0.288
7	H	0.110
8	H	0.160
9	H	0.160
10	H	0.140
11	H	0.140
12	H	0.117
13	H	0.117
14	H	0.148
15	H	0.141
16	H	0.141

	x	y	z	Total
	-3.424	-0.412	0.000	3.449
CHELPG
AIM
ESP

	x	y	z
x	8.760	-0.146	0.000
y	-0.146	9.021	0.000
z	0.000	0.000	6.933

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)