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	hartrees
Energy at 0K	-270.989003
Energy at 298.15K	-270.999881
Nuclear repulsion energy	230.914855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2998	38.31
2	A'	3112	2930	29.56
3	A'	3101	2919	19.69
4	A'	3087	2906	37.14
5	A'	3081	2900	12.11
6	A'	2991	2816	139.51
7	A'	1825	1718	109.17
8	A'	1568	1476	3.69
9	A'	1554	1463	0.41
10	A'	1545	1454	1.31
11	A'	1518	1429	9.12
12	A'	1473	1387	3.20
13	A'	1470	1384	0.98
14	A'	1456	1371	9.18
15	A'	1416	1333	13.47
16	A'	1318	1241	1.88
17	A'	1171	1102	8.48
18	A'	1111	1046	1.03
19	A'	1074	1011	2.10
20	A'	948	892	1.46
21	A'	923	869	9.13
22	A'	700	659	14.50
23	A'	405	381	1.77
24	A'	301	284	4.62
25	A'	143	135	4.79
26	A"	3181	2995	59.84
27	A"	3160	2975	28.21
28	A"	3123	2940	7.41
29	A"	3117	2934	11.09
30	A"	1558	1467	4.76
31	A"	1367	1287	0.21
32	A"	1350	1271	0.14
33	A"	1279	1204	0.07
34	A"	1194	1124	0.04
35	A"	1002	944	0.76
36	A"	880	829	0.00
37	A"	764	719	0.90
38	A"	695	654	1.69
39	A"	256	241	0.00
40	A"	169	159	1.37
41	A"	113	106	0.98
42	A"	74	70	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.811	-2.066	0.000
C2	-0.379	-1.134	0.000
C3	0.000	0.343	0.000
C4	-1.219	1.266	0.000
C5	-0.836	2.745	0.000
O6	1.973	-1.697	0.000
H7	0.566	-3.144	0.000
H8	-0.994	-1.386	0.872
H9	-0.994	-1.386	-0.872
H10	0.624	0.553	-0.873
H11	0.624	0.553	0.873
H12	-1.839	1.048	0.876
H13	-1.839	1.048	-0.876
H14	-1.720	3.384	0.000
H15	-0.242	2.992	-0.882
H16	-0.242	2.992	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5112	2.5416	3.9012	5.0846	1.2191	1.1063	2.1168	2.1168	2.7663	2.7663	4.1812	4.1812	6.0086	5.2407	5.2407
C2	1.5112		1.5248	2.5425	3.9056	2.4185	2.2211	1.0966	1.0966	2.1474	2.1474	2.7675	2.7675	4.7127	4.2213	4.2213
C3	2.5416	1.5248		1.5288	2.5430	2.8386	3.5330	2.1765	2.1765	1.0931	1.0931	2.1552	2.1552	3.4935	2.8023	2.8023
C4	3.9012	2.5425	1.5288		1.5281	4.3556	4.7574	2.8002	2.8002	2.1602	2.1602	1.0949	1.0949	2.1766	2.1711	2.1711
C5	5.0846	3.9056	2.5430	1.5281		5.2559	6.0536	4.2246	4.2246	2.7744	2.7744	2.1572	2.1572	1.0908	1.0917	1.0917
O6	1.2191	2.4185	2.8386	4.3556	5.2559		2.0188	3.1084	3.1084	2.7651	2.7651	4.7786	4.7786	6.2816	5.2605	5.2605
H7	1.1063	2.2211	3.5330	4.7574	6.0536	2.0188		2.5070	2.5070	3.7991	3.7991	4.9114	4.9114	6.9167	6.2516	6.2516
H8	2.1168	1.0966	2.1765	2.8002	4.2246	3.1084	2.5070		1.7443	3.0691	2.5248	2.5760	3.1131	4.9028	4.7757	4.4419
H9	2.1168	1.0966	2.1765	2.8002	4.2246	3.1084	2.5070	1.7443		2.5248	3.0691	3.1131	2.5760	4.9028	4.4419	4.7757
H10	2.7663	2.1474	1.0931	2.1602	2.7744	2.7651	3.7991	3.0691	2.5248		1.7454	3.0606	2.5119	3.7776	2.5883	3.1269
H11	2.7663	2.1474	1.0931	2.1602	2.7744	2.7651	3.7991	2.5248	3.0691	1.7454		2.5119	3.0606	3.7776	3.1269	2.5883
H12	4.1812	2.7675	2.1552	1.0949	2.1572	4.7786	4.9114	2.5760	3.1131	3.0606	2.5119		1.7519	2.4978	3.0694	2.5162
H13	4.1812	2.7675	2.1552	1.0949	2.1572	4.7786	4.9114	3.1131	2.5760	2.5119	3.0606	1.7519		2.4978	2.5162	3.0694
H14	6.0086	4.7127	3.4935	2.1766	1.0908	6.2816	6.9167	4.9028	4.9028	3.7776	3.7776	2.4978	2.4978		1.7654	1.7654
H15	5.2407	4.2213	2.8023	2.1711	1.0917	5.2605	6.2516	4.7757	4.4419	2.5883	3.1269	3.0694	2.5162	1.7654		1.7637
H16	5.2407	4.2213	2.8023	2.1711	1.0917	5.2605	6.2516	4.4419	4.7757	3.1269	2.5883	2.5162	3.0694	1.7654	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.689	C1	C2	H8	107.467
C1	C2	H9	107.467	C2	C1	O6	124.353
C2	C1	H7	115.240	C2	C3	C4	112.741
C2	C3	H10	109.115	C2	C3	H11	109.115
C3	C2	H8	111.208	C3	C2	H9	111.208
C3	C4	C5	112.588	C3	C4	H12	109.341
C3	C4	H13	109.341	C4	C3	H10	109.840
C4	C3	H11	109.840	C4	C5	H14	111.335
C4	C5	H15	110.836	C4	C5	H16	110.836
C5	C4	H12	109.551	C5	C4	H13	109.551
O6	C1	H7	120.408	H8	C2	H9	105.364
H10	C3	H11	105.957	H12	C4	H13	106.269
H14	C5	H15	107.967	H14	C5	H16	107.967
H15	C5	H16	107.758

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: QCISD/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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All results from a given calculation for C5H10O (Pentanal)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)