CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-271.510342
Energy at 298.15K	-271.523583
Nuclear repulsion energy	251.811930

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3037	13.49
2	A'	3081	3024	18.41
3	A'	3004	2947	11.60
4	A'	2993	2937	29.84
5	A'	2985	2929	10.70
6	A'	2878	2824	76.44
7	A'	2857	2803	33.45
8	A'	1503	1475	3.01
9	A'	1479	1451	8.77
10	A'	1468	1440	6.80
11	A'	1463	1435	2.18
12	A'	1453	1426	1.90
13	A'	1417	1391	3.17
14	A'	1377	1351	6.68
15	A'	1371	1345	55.81
16	A'	1341	1316	16.30
17	A'	1285	1261	7.95
18	A'	1216	1193	207.46
19	A'	1171	1149	14.27
20	A'	1108	1088	7.23
21	A'	1082	1061	9.65
22	A'	1063	1044	7.55
23	A'	907	890	1.51
24	A'	894	877	9.02
25	A'	488	479	4.30
26	A'	410	402	0.94
27	A'	299	293	0.69
28	A'	133	131	0.36
29	A"	3090	3033	14.51
30	A"	3063	3005	34.74
31	A"	3033	2977	4.80
32	A"	2900	2846	35.60
33	A"	2880	2826	91.16
34	A"	1458	1430	11.43
35	A"	1442	1415	8.65
36	A"	1270	1246	0.17
37	A"	1255	1231	2.45
38	A"	1230	1207	2.31
39	A"	1174	1152	7.18
40	A"	1145	1124	1.08
41	A"	877	860	1.76
42	A"	801	786	2.13
43	A"	752	738	3.52
44	A"	256	251	0.74
45	A"	225	221	0.02
46	A"	159	156	2.58
47	A"	101	99	1.09
48	A"	69	68	0.19

Unscaled Zero Point Vibrational Energy (zpe) 35498.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34834.9 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 LSDA/6-31G*

A	B	C
0.52927	0.04321	0.04153

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	-2.633	0.000
H2	-2.479	-3.013	0.000
H3	-0.928	-3.023	0.892
H4	-0.928	-3.023	-0.892
C5	-1.426	-1.132	0.000
H6	-1.961	-0.728	-0.893
H7	-1.961	-0.728	0.893
O8	-0.097	-0.701	0.000
C9	0.000	0.691	0.000
H10	-0.518	1.120	-0.893
H11	-0.518	1.120	0.893
C12	1.449	1.089	0.000
H13	1.935	0.637	0.885
H14	1.935	0.637	-0.885
C15	1.622	2.590	0.000
H16	1.154	3.048	-0.890
H17	1.154	3.048	0.890
H18	2.686	2.877	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		1.1023	1.1026	1.1026	1.5004	2.1654	2.1654	2.3555	3.6239	3.9674	3.9674	4.7144	4.7851	4.7851	6.0562	6.3100	6.3100	6.8864
H2	1.1023		1.7897	1.7897	2.1559	2.5070	2.5070	3.3201	4.4573	4.6616	4.6616	5.6799	5.7961	5.7961	6.9437	7.1228	7.1228	7.8346
H3	1.1026	1.7897		1.7842	2.1493	3.0853	2.5167	2.6231	3.9308	4.5303	4.1637	4.8329	4.6470	4.9751	6.2292	6.6612	6.4184	6.9766
H4	1.1026	1.7897	1.7842		2.1493	2.5167	3.0853	2.6231	3.9308	4.1637	4.5303	4.8329	4.9751	4.6470	6.2292	6.4184	6.6612	6.9766
C5	1.5004	2.1559	2.1493	2.1493		1.1164	1.1164	1.3970	2.3145	2.5876	2.5876	3.6331	3.8998	3.8998	4.8107	4.9923	4.9923	5.7433
H6	2.1654	2.5070	3.0853	2.5167	1.1164		1.7852	2.0669	2.5802	2.3454	2.9479	3.9663	4.4949	4.1286	4.9646	4.8957	5.2101	5.9495
H7	2.1654	2.5070	2.5167	3.0853	1.1164	1.7852		2.0669	2.5802	2.9479	2.3454	3.9663	4.1286	4.4949	4.9646	5.2101	4.8957	5.9495
O8	2.3555	3.3201	2.6231	2.6231	1.3970	2.0669	2.0669		1.3949	2.0713	2.0713	2.3652	2.5889	2.5889	3.7124	4.0510	4.0510	4.5330
C9	3.6239	4.4573	3.9308	3.9308	2.3145	2.5802	2.5802	1.3949		1.1183	1.1183	1.5029	2.1283	2.1283	2.4974	2.7714	2.7714	3.4636
H10	3.9674	4.6616	4.5303	4.1637	2.5876	2.3454	2.9479	2.0713	1.1183		1.7866	2.1607	3.0678	2.4999	2.7454	2.5520	3.1132	3.7619
H11	3.9674	4.6616	4.1637	4.5303	2.5876	2.9479	2.3454	2.0713	1.1183	1.7866		2.1607	2.4999	3.0678	2.7454	3.1132	2.5520	3.7619
C12	4.7144	5.6799	4.8329	4.8329	3.6331	3.9663	3.9663	2.3652	1.5029	2.1607	2.1607		1.1059	1.1059	1.5106	2.1719	2.1719	2.1744
H13	4.7851	5.7961	4.6470	4.9751	3.8998	4.4949	4.1286	2.5889	2.1283	3.0678	2.4999	1.1059		1.7698	2.1663	3.0938	2.5341	2.5229
H14	4.7851	5.7961	4.9751	4.6470	3.8998	4.1286	4.4949	2.5889	2.1283	2.4999	3.0678	1.1059	1.7698		2.1663	2.5341	3.0938	2.5229
C15	6.0562	6.9437	6.2292	6.2292	4.8107	4.9646	4.9646	3.7124	2.4974	2.7454	2.7454	1.5106	2.1663	2.1663		1.1050	1.1050	1.1023
H16	6.3100	7.1228	6.6612	6.4184	4.9923	4.8957	5.2101	4.0510	2.7714	2.5520	3.1132	2.1719	3.0938	2.5341	1.1050		1.7797	1.7801
H17	6.3100	7.1228	6.4184	6.6612	4.9923	5.2101	4.8957	4.0510	2.7714	3.1132	2.5520	2.1719	2.5341	3.0938	1.1050	1.7797		1.7801
H18	6.8864	7.8346	6.9766	6.9766	5.7433	5.9495	5.9495	4.5330	3.4636	3.7619	3.7619	2.1744	2.5229	2.5229	1.1023	1.7801	1.7801

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	110.828	C1	C5	H7	110.828
C1	C5	O8	108.724	H2	C1	H3	108.522
H2	C1	H4	108.522	H2	C1	C5	110.928
H3	C1	H4	108.011	H3	C1	C5	110.387
H4	C1	C5	110.387	C5	O8	C9	111.994
H6	C5	H7	106.164	H6	C5	O8	110.143
H7	C5	O8	110.143	O8	C9	H10	110.532
O8	C9	H11	110.532	O8	C9	C12	109.356
C9	C12	H13	108.376	C9	C12	H14	108.376
C9	C12	C15	111.935	H10	C9	H11	106.031
H10	C9	C12	110.176	H11	C9	C12	110.176
C12	C15	H16	111.326	C12	C15	H17	111.326
C12	C15	H18	111.691	H13	C12	H14	106.297
H13	C12	C15	110.825	H14	C12	C15	110.825
H16	C15	H17	107.271	H16	C15	H18	107.501
H17	C15	H18	107.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.551
2	H	0.174
3	H	0.189
4	H	0.189
5	C	-0.094
6	H	0.141
7	H	0.141
8	O	-0.385
9	C	-0.085
10	H	0.135
11	H	0.135
12	C	-0.330
13	H	0.177
14	H	0.177
15	C	-0.542
16	H	0.174
17	H	0.174
18	H	0.181

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.631	0.532	0.000	0.825
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.965	1.924	0.000
y	1.924	-38.806	0.000
z	0.000	0.000	-39.341

Traceless
	x	y	z
x	1.109	1.924	0.000
y	1.924	-0.153	0.000
z	0.000	0.000	-0.955

Polar
3z²-r²	-1.910
x²-y²	0.841
xy	1.924
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.171	1.308	0.000
y	1.308	10.069	0.000
z	0.000	0.000	8.025

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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