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	hartrees
Energy at 0K	-270.091390
Energy at 298.15K	-270.102528
Nuclear repulsion energy	231.889674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	2925	63.36
2	A'	3178	2887	34.60
3	A'	3157	2868	16.15
4	A'	3149	2861	85.32
5	A'	3142	2855	8.24
6	A'	3077	2796	132.67
7	A'	2006	1822	217.52
8	A'	1628	1479	7.57
9	A'	1615	1467	0.22
10	A'	1608	1461	0.97
11	A'	1578	1434	10.43
12	A'	1549	1408	4.59
13	A'	1538	1397	2.83
14	A'	1534	1394	19.57
15	A'	1493	1356	11.37
16	A'	1391	1264	2.30
17	A'	1221	1109	10.22
18	A'	1134	1030	2.06
19	A'	1102	1001	3.54
20	A'	977	888	0.38
21	A'	958	870	7.33
22	A'	738	671	23.20
23	A'	420	382	2.17
24	A'	315	286	5.50
25	A'	149	136	5.99
26	A"	3224	2929	134.98
27	A"	3210	2916	0.12
28	A"	3166	2877	5.99
29	A"	3165	2876	19.69
30	A"	1615	1467	6.56
31	A"	1438	1306	0.15
32	A"	1421	1291	0.15
33	A"	1344	1221	0.05
34	A"	1271	1154	0.00
35	A"	1061	964	1.07
36	A"	929	844	0.00
37	A"	801	728	1.07
38	A"	729	662	1.65
39	A"	264	240	0.00
40	A"	185	168	2.90
41	A"	119	108	1.36
42	A"	79	72	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.872	-2.042	0.000
C2	-0.331	-1.134	0.000
C3	0.000	0.354	0.000
C4	-1.248	1.237	0.000
C5	-0.919	2.728	0.000
O6	1.997	-1.679	0.000
H7	0.638	-3.116	0.000
H8	-0.934	-1.405	0.867
H9	-0.934	-1.405	-0.867
H10	0.612	0.582	-0.868
H11	0.612	0.582	0.868
H12	-1.858	1.002	0.871
H13	-1.858	1.002	-0.871
H14	-1.823	3.329	0.000
H15	-0.339	3.001	-0.878
H16	-0.339	3.001	0.878

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5067	2.5493	3.9039	5.0949	1.1826	1.0991	2.1022	2.1022	2.7758	2.7758	4.1803	4.1803	6.0092	5.2593	5.2593
C2	1.5067		1.5244	2.5418	3.9067	2.3913	2.2059	1.0905	1.0905	2.1420	2.1420	2.7667	2.7667	4.7063	4.2268	4.2268
C3	2.5493	1.5244		1.5286	2.5458	2.8503	3.5279	2.1720	2.1720	1.0865	1.0865	2.1519	2.1519	3.4896	2.8089	2.8089
C4	3.9039	2.5418	1.5286		1.5274	4.3630	4.7434	2.7976	2.7976	2.1547	2.1547	1.0889	1.0889	2.1704	2.1700	2.1700
C5	5.0949	3.9067	2.5458	1.5274		5.2850	6.0477	4.2228	4.2228	2.7756	2.7756	2.1491	2.1491	1.0859	1.0868	1.0868
O6	1.1826	2.3913	2.8503	4.3630	5.2850		1.9775	3.0695	3.0695	2.7903	2.7903	4.7762	4.7762	6.2996	5.3038	5.3038
H7	1.0991	2.2059	3.5279	4.7434	6.0477	1.9775		2.4804	2.4804	3.7984	3.7984	4.8936	4.8936	6.8990	6.2557	6.2557
H8	2.1022	1.0905	2.1720	2.7976	4.2228	3.0695	2.4804		1.7345	3.0578	2.5177	2.5781	3.1096	4.8941	4.7755	4.4454
H9	2.1022	1.0905	2.1720	2.7976	4.2228	3.0695	2.4804	1.7345		2.5177	3.0578	3.1096	2.5781	4.8941	4.4454	4.7755
H10	2.7758	2.1420	1.0865	2.1547	2.7756	2.7903	3.7984	3.0578	2.5177		1.7361	3.0501	2.5055	3.7727	2.5989	3.1307
H11	2.7758	2.1420	1.0865	2.1547	2.7756	2.7903	3.7984	2.5177	3.0578	1.7361		2.5055	3.0501	3.7727	3.1307	2.5989
H12	4.1803	2.7667	2.1519	1.0889	2.1491	4.7762	4.8936	2.5781	3.1096	3.0501	2.5055		1.7428	2.4849	3.0593	2.5100
H13	4.1803	2.7667	2.1519	1.0889	2.1491	4.7762	4.8936	3.1096	2.5781	2.5055	3.0501	1.7428		2.4849	2.5100	3.0593
H14	6.0092	4.7063	3.4896	2.1704	1.0859	6.2996	6.8990	4.8941	4.8941	3.7727	3.7727	2.4849	2.4849		1.7557	1.7557
H15	5.2593	4.2268	2.8089	2.1700	1.0868	5.3038	6.2557	4.7755	4.4454	2.5989	3.1307	3.0593	2.5100	1.7557		1.7551
H16	5.2593	4.2268	2.8089	2.1700	1.0868	5.3038	6.2557	4.4454	4.7755	3.1307	2.5989	2.5100	3.0593	1.7557	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.503	C1	C2	H8	106.984
C1	C2	H9	106.984	C2	C1	O6	125.117
C2	C1	H7	114.774	C2	C3	C4	112.728
C2	C3	H10	109.102	C2	C3	H11	109.102
C3	C2	H8	111.239	C3	C2	H9	111.239
C3	C4	C5	112.826	C3	C4	H12	109.446
C3	C4	H13	109.446	C4	C3	H10	109.814
C4	C3	H11	109.814	C4	C5	H14	111.172
C4	C5	H15	111.095	C4	C5	H16	111.095
C5	C4	H12	109.304	C5	C4	H13	109.304
O6	C1	H7	120.109	H8	C2	H9	105.359
H10	C3	H11	106.058	H12	C4	H13	106.305
H14	C5	H15	107.810	H14	C5	H16	107.810
H15	C5	H16	107.698

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.292
2	C	-0.265
3	C	-0.166
4	C	-0.199
5	C	-0.231
6	O	-0.379
7	H	0.068
8	H	0.115
9	H	0.115
10	H	0.105
11	H	0.105
12	H	0.086
13	H	0.086
14	H	0.092
15	H	0.088
16	H	0.088

	x	y	z	Total
	-2.844	-0.306	0.000	2.860
CHELPG
AIM
ESP

	x	y	z
x	8.560	-0.302	0.000
y	-0.302	9.358	0.000
z	0.000	0.000	6.846

<r²>	251.321
(<r²>)^1/2	15.853

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)