CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-272.090335
Energy at 298.15K	-272.103832
HF Energy	-271.178082
Nuclear repulsion energy	250.357296

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	2997	24.39
2	A'	3184	2988	29.03
3	A'	3114	2922	23.45
4	A'	3113	2921	12.99
5	A'	3099	2908	22.84
6	A'	3042	2854	65.98
7	A'	3026	2840	20.64
8	A'	1603	1504	0.41
9	A'	1586	1488	6.70
10	A'	1570	1473	4.86
11	A'	1561	1465	2.58
12	A'	1557	1461	1.45
13	A'	1512	1419	3.06
14	A'	1479	1388	4.03
15	A'	1474	1383	38.61
16	A'	1443	1354	27.19
17	A'	1376	1292	14.26
18	A'	1230	1154	99.36
19	A'	1217	1141	96.28
20	A'	1158	1087	4.94
21	A'	1111	1042	5.96
22	A'	1079	1012	7.71
23	A'	945	886	6.60
24	A'	934	876	4.75
25	A'	509	478	3.72
26	A'	420	394	1.16
27	A'	316	297	0.76
28	A'	145	136	0.46
29	A"	3203	3005	23.74
30	A"	3177	2981	54.46
31	A"	3154	2959	3.33
32	A"	3074	2884	51.07
33	A"	3061	2872	55.14
34	A"	1562	1466	7.36
35	A"	1545	1450	5.08
36	A"	1358	1275	0.20
37	A"	1338	1256	1.49
38	A"	1314	1233	1.21
39	A"	1249	1172	8.54
40	A"	1220	1144	0.67
41	A"	935	877	1.59
42	A"	849	797	0.45
43	A"	788	739	1.23
44	A"	269	252	1.09
45	A"	244	229	0.01
46	A"	159	150	4.16
47	A"	94	88	1.37
48	A"	70	66	0.24

Unscaled Zero Point Vibrational Energy (zpe) 37329.5 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 35026.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G*

A	B	C
0.52512	0.04247	0.04079

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.962	2.894	0.000
H2	1.901	3.455	0.000
H3	0.382	3.168	0.884
H4	0.382	3.168	-0.884
C5	1.245	1.404	0.000
H6	1.830	1.131	-0.890
H7	1.830	1.131	0.890
O8	0.000	0.705	0.000
C9	0.126	-0.713	0.000
H10	0.684	-1.046	-0.888
H11	0.684	-1.046	0.888
C12	-1.259	-1.345	0.000
H13	-1.800	-0.994	0.884
H14	-1.800	-0.994	-0.884
C15	-1.179	-2.877	0.000
H16	-0.643	-3.238	-0.882
H17	-0.643	-3.238	0.882
H18	-2.179	-3.319	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	O8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0937	1.0923	1.0923	1.5166	2.1574	2.1574	2.3916	3.7028	4.0487	4.0487	4.7862	4.8507	4.8507	6.1558	6.4002	6.4002	6.9617
H2	1.0937		1.7809	1.7809	2.1531	2.4893	2.4893	3.3433	4.5300	4.7463	4.7463	5.7470	5.8543	5.8543	7.0415	7.2145	7.2145	7.9073
H3	1.0923	1.7809		1.7687	2.1532	3.0649	2.4991	2.6449	3.9885	4.5814	4.2246	4.8832	4.6993	5.0209	6.3057	6.7239	6.4877	7.0297
H4	1.0923	1.7809	1.7687		2.1532	2.4991	3.0649	2.6449	3.9885	4.2246	4.5814	4.8832	5.0209	4.6993	6.3057	6.4877	6.7239	7.0297
C5	1.5166	2.1531	2.1532	2.1532		1.0998	1.0998	1.4277	2.3944	2.6658	2.6658	3.7186	3.9753	3.9753	4.9199	5.0886	5.0886	5.8331
H6	2.1574	2.4893	3.0649	2.4991	1.0998		1.7798	2.0794	2.6639	2.4604	3.0357	4.0580	4.5653	4.2067	5.0907	5.0208	5.3244	6.0552
H7	2.1574	2.4893	2.4991	3.0649	1.0998	1.7798		2.0794	2.6639	3.0357	2.4604	4.0580	4.2067	4.5653	5.0907	5.3244	5.0208	6.0552
O8	2.3916	3.3433	2.6449	2.6449	1.4277	2.0794	2.0794		1.4232	2.0788	2.0788	2.4058	2.6281	2.6281	3.7709	4.0913	4.0913	4.5754
C9	3.7028	4.5300	3.9885	3.9885	2.3944	2.6639	2.6639	1.4232		1.1005	1.1005	1.5225	2.1379	2.1379	2.5274	2.7834	2.7834	3.4789
H10	4.0487	4.7463	4.5814	4.2246	2.6658	2.4604	3.0357	2.0788	1.1005		1.7766	2.1569	3.0517	2.4847	2.7593	2.5626	3.1147	3.7615
H11	4.0487	4.7463	4.2246	4.5814	2.6658	3.0357	2.4604	2.0788	1.1005	1.7766		2.1569	2.4847	3.0517	2.7593	3.1147	2.5626	3.7615
C12	4.7862	5.7470	4.8832	4.8832	3.7186	4.0580	4.0580	2.4058	1.5225	2.1569	2.1569		1.0944	1.0944	1.5336	2.1772	2.1772	2.1771
H13	4.8507	5.8543	4.6993	5.0209	3.9753	4.5653	4.2067	2.6281	2.1379	3.0517	2.4847	1.0944		1.7671	2.1708	3.0813	2.5252	2.5156
H14	4.8507	5.8543	5.0209	4.6993	3.9753	4.2067	4.5653	2.6281	2.1379	2.4847	3.0517	1.0944	1.7671		2.1708	2.5252	3.0813	2.5156
C15	6.1558	7.0415	6.3057	6.3057	4.9199	5.0907	5.0907	3.7709	2.5274	2.7593	2.7593	1.5336	2.1708	2.1708		1.0938	1.0938	1.0926
H16	6.4002	7.2145	6.7239	6.4877	5.0886	5.0208	5.3244	4.0913	2.7834	2.5626	3.1147	2.1772	3.0813	2.5252	1.0938		1.7642	1.7730
H17	6.4002	7.2145	6.4877	6.7239	5.0886	5.3244	5.0208	4.0913	2.7834	3.1147	2.5626	2.1772	2.5252	3.0813	1.0938	1.7642		1.7730
H18	6.9617	7.9073	7.0297	7.0297	5.8331	6.0552	6.0552	4.5754	3.4789	3.7615	3.7615	2.1771	2.5156	2.5156	1.0926	1.7730	1.7730

picture of Propane, 1-ethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.072	C1	C5	H7	110.072
C1	C5	O8	108.601	H2	C1	H3	109.113
H2	C1	H4	109.113	H2	C1	C5	110.097
H3	C1	H4	108.116	H3	C1	C5	110.180
H4	C1	C5	110.180	C5	O8	C9	114.252
H6	C5	H7	108.027	H6	C5	O8	110.033
H7	C5	O8	110.033	O8	C9	H10	110.263
O8	C9	H11	110.263	O8	C9	C12	109.466
C9	C12	H13	108.458	C9	C12	H14	108.458
C9	C12	C15	111.589	H10	C9	H11	107.644
H10	C9	C12	109.589	H11	C9	C12	109.589
C12	C15	H16	110.807	C12	C15	H17	110.807
C12	C15	H18	110.877	H13	C12	H14	107.684
H13	C12	C15	110.270	H14	C12	C15	110.270
H16	C15	H17	107.497	H16	C15	H18	108.369
H17	C15	H18	108.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)

using model chemistry: MP3=FULL/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 C5H12O (Propane, 1-ethoxy-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)