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	hartrees
Energy at 0K	-271.553794
Energy at 298.15K	-271.564564
Nuclear repulsion energy	230.670953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3002	37.93
2	A'	3069	2927	31.91
3	A'	3058	2917	24.42
4	A'	3041	2900	29.25
5	A'	3031	2891	30.99
6	A'	2972	2834	125.55
7	A'	1754	1673	110.16
8	A'	1550	1479	10.97
9	A'	1537	1466	1.43
10	A'	1529	1458	1.45
11	A'	1491	1422	21.52
12	A'	1456	1388	5.38
13	A'	1442	1375	8.99
14	A'	1416	1350	1.56
15	A'	1390	1326	14.58
16	A'	1308	1248	11.62
17	A'	1161	1107	15.08
18	A'	1109	1057	0.53
19	A'	1071	1021	0.75
20	A'	949	905	1.58
21	A'	924	881	11.62
22	A'	698	665	12.56
23	A'	399	380	1.89
24	A'	289	275	4.93
25	A'	133	127	6.10
26	A"	3143	2997	60.74
27	A"	3119	2975	26.02
28	A"	3077	2935	6.66
29	A"	3062	2921	8.35
30	A"	1539	1468	9.71
31	A"	1343	1281	0.26
32	A"	1326	1264	0.01
33	A"	1259	1201	0.00
34	A"	1179	1124	0.29
35	A"	997	951	1.13
36	A"	877	837	0.54
37	A"	766	731	2.26
38	A"	699	667	6.66
39	A"	229	218	0.00
40	A"	181	172	1.16
41	A"	105	100	1.46
42	A"	61	58	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	-2.064	0.000
C2	-0.376	-1.136	0.000
C3	0.000	0.341	0.000
C4	-1.220	1.265	0.000
C5	-0.835	2.743	0.000
O6	1.978	-1.693	0.000
H7	0.563	-3.143	0.000
H8	-0.999	-1.386	0.873
H9	-0.999	-1.386	-0.873
H10	0.628	0.552	-0.873
H11	0.628	0.552	0.873
H12	-1.842	1.046	0.878
H13	-1.842	1.046	-0.878
H14	-1.718	3.388	0.000
H15	-0.238	2.992	-0.883
H16	-0.238	2.992	0.883

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4996	2.5352	3.8946	5.0782	1.2333	1.1051	2.1133	2.1133	2.7637	2.7637	4.1754	4.1754	6.0062	5.2372	5.2372
C2	1.4996		1.5242	2.5447	3.9063	2.4193	2.2153	1.1009	1.1009	2.1498	2.1498	2.7715	2.7715	4.7188	4.2241	4.2241
C3	2.5352	1.5242		1.5301	2.5431	2.8375	3.5289	2.1774	2.1774	1.0964	1.0964	2.1589	2.1589	3.4979	2.8047	2.8047
C4	3.8946	2.5447	1.5301		1.5279	4.3563	4.7541	2.7989	2.7989	2.1647	2.1647	1.0982	1.0982	2.1808	2.1748	2.1748
C5	5.0782	3.9063	2.5431	1.5279		5.2530	6.0495	4.2232	4.2232	2.7755	2.7755	2.1604	2.1604	1.0937	1.0949	1.0949
O6	1.2333	2.4193	2.8375	4.3563	5.2530		2.0264	3.1179	3.1179	2.7618	2.7618	4.7821	4.7821	6.2833	5.2578	5.2578
H7	1.1051	2.2153	3.5289	4.7541	6.0495	2.0264		2.5075	2.5075	3.7974	3.7974	4.9089	4.9089	6.9173	6.2498	6.2498
H8	2.1133	1.1009	2.1774	2.7989	4.2232	3.1179	2.5075		1.7453	3.0745	2.5305	2.5734	3.1125	4.9055	4.7780	4.4436
H9	2.1133	1.1009	2.1774	2.7989	4.2232	3.1179	2.5075	1.7453		2.5305	3.0745	3.1125	2.5734	4.9055	4.4436	4.7780
H10	2.7637	2.1498	1.0964	2.1647	2.7755	2.7618	3.7974	3.0745	2.5305		1.7469	3.0682	2.5191	3.7827	2.5892	3.1290
H11	2.7637	2.1498	1.0964	2.1647	2.7755	2.7618	3.7974	2.5305	3.0745	1.7469		2.5191	3.0682	3.7827	3.1290	2.5892
H12	4.1754	2.7715	2.1589	1.0982	2.1604	4.7821	4.9089	2.5734	3.1125	3.0682	2.5191		1.7563	2.5042	3.0767	2.5225
H13	4.1754	2.7715	2.1589	1.0982	2.1604	4.7821	4.9089	3.1125	2.5734	2.5191	3.0682	1.7563		2.5042	2.5225	3.0767
H14	6.0062	4.7188	3.4979	2.1808	1.0937	6.2833	6.9173	4.9055	4.9055	3.7827	3.7827	2.5042	2.5042		1.7689	1.7689
H15	5.2372	4.2241	2.8047	2.1748	1.0949	5.2578	6.2498	4.7780	4.4436	2.5892	3.1290	3.0767	2.5225	1.7689		1.7670
H16	5.2372	4.2241	2.8047	2.1748	1.0949	5.2578	6.2498	4.4436	4.7780	3.1290	2.5892	2.5225	3.0767	1.7689	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.946	C1	C2	H8	107.721
C1	C2	H9	107.721	C2	C1	O6	124.274
C2	C1	H7	115.701	C2	C3	C4	112.851
C2	C3	H10	109.149	C2	C3	H11	109.149
C3	C2	H8	111.055	C3	C2	H9	111.055
C3	C4	C5	112.529	C3	C4	H12	109.353
C3	C4	H13	109.353	C4	C3	H10	109.907
C4	C3	H11	109.907	C4	C5	H14	111.503
C4	C5	H15	110.951	C4	C5	H16	110.951
C5	C4	H12	109.613	C5	C4	H13	109.613
O6	C1	H7	120.025	H8	C2	H9	104.867
H10	C3	H11	105.619	H12	C4	H13	106.179
H14	C5	H15	107.842	H14	C5	H16	107.842
H15	C5	H16	107.585

All results from a given calculation for C₅H₁₀O (Pentanal)

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	0.217
2	C	-0.390
3	C	-0.274
4	C	-0.295
5	C	-0.456
6	O	-0.386
7	H	0.131
8	H	0.182
9	H	0.182
10	H	0.168
11	H	0.168
12	H	0.146
13	H	0.146
14	H	0.152
15	H	0.154
16	H	0.154

	x	y	z	Total
	-2.861	-0.168	0.000	2.866
CHELPG
AIM
ESP

	x	y	z
x	8.497	-0.326	0.000
y	-0.326	9.065	0.000
z	0.000	0.000	6.525

<r²>	250.455
(<r²>)^1/2	15.826

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)