CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-51.272530
Energy at 298.15K	-51.285704
Nuclear repulsion energy	142.588675

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3039	54.39
2	A'	3156	3022	62.62
3	A'	3092	2960	29.22
4	A'	3077	2947	29.70
5	A'	3058	2928	47.96
6	A'	3005	2878	130.38
7	A'	2993	2866	37.10
8	A'	1537	1472	5.03
9	A'	1522	1457	7.05
10	A'	1514	1450	9.40
11	A'	1506	1442	5.33
12	A'	1503	1439	3.67
13	A'	1450	1389	2.20
14	A'	1426	1366	10.46
15	A'	1420	1360	27.27
16	A'	1391	1332	26.82
17	A'	1333	1277	3.90
18	A'	1175	1125	12.93
19	A'	1149	1100	156.88
20	A'	1127	1079	5.89
21	A'	1085	1039	1.47
22	A'	1041	996	13.91
23	A'	919	880	5.27
24	A'	880	843	8.13
25	A'	472	452	5.61
26	A'	390	374	1.47
27	A'	291	278	1.32
28	A'	131	126	0.84
29	A"	3185	3049	56.41
30	A"	3164	3030	116.30
31	A"	3135	3001	2.31
32	A"	3052	2922	63.88
33	A"	3043	2914	94.85
34	A"	1509	1445	12.24
35	A"	1486	1423	9.04
36	A"	1304	1249	0.01
37	A"	1283	1229	0.51
38	A"	1253	1200	2.05
39	A"	1183	1133	8.59
40	A"	1160	1111	1.36
41	A"	903	865	1.29
42	A"	824	789	4.29
43	A"	768	736	5.86
44	A"	235	225	1.11
45	A"	225	215	0.29
46	A"	144	138	6.81
47	A"	88	84	2.53
48	A"	65	62	0.30

Unscaled Zero Point Vibrational Energy (zpe) 36412.8 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 34865.3 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 B1B95/CEP-31G

A	B	C
0.50982	0.04102	0.03939

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	2.916	0.000
H2	1.923	3.494	0.000
H3	0.399	3.189	0.892
H4	0.399	3.189	-0.892
C5	1.274	1.409	0.000
H6	1.862	1.119	-0.896
H7	1.862	1.119	0.896
O8	0.000	0.713	0.000
C9	0.135	-0.732	0.000
H10	0.702	-1.061	-0.896
H11	0.702	-1.061	0.896
C12	-1.273	-1.346	0.000
H13	-1.816	-0.978	0.886
H14	-1.816	-0.978	-0.886
C15	-1.220	-2.892	0.000
H16	-0.692	-3.274	-0.891
H17	-0.692	-3.274	0.891
H18	-2.233	-3.323	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		1.1030	1.1007	1.1007	1.5344	2.1911	2.1911	2.4128	3.7453	4.0859	4.0859	4.8227	4.8773	4.8773	6.2115	6.4744	6.4744	7.0194
H2	1.1030		1.7918	1.7918	2.1830	2.5385	2.5385	3.3811	4.5885	4.7994	4.7994	5.8001	5.8962	5.8962	7.1169	7.3100	7.3100	7.9839
H3	1.1007	1.7918		1.7837	2.1747	3.1014	2.5345	2.6624	4.0301	4.6207	4.2607	4.9158	4.7200	5.0435	6.3558	6.7930	6.5548	7.0807
H4	1.1007	1.7918	1.7837		2.1747	2.5345	3.1014	2.6624	4.0301	4.2607	4.6207	4.9158	5.0435	4.7200	6.3558	6.5548	6.7930	7.0807
C5	1.5344	2.1830	2.1747	2.1747		1.1096	1.1096	1.4521	2.4255	2.6889	2.6889	3.7525	4.0042	4.0042	4.9717	5.1570	5.1570	5.8904
H6	2.1911	2.5385	3.1014	2.5345	1.1096		1.7911	2.1053	2.6852	2.4688	3.0503	4.0872	4.5930	4.2336	5.1364	5.0815	5.3865	6.1075
H7	2.1911	2.5385	2.5345	3.1014	1.1096	1.7911		2.1053	2.6852	3.0503	2.4688	4.0872	4.2336	4.5930	5.1364	5.3865	5.0815	6.1075
O8	2.4128	3.3811	2.6624	2.6624	1.4521	2.1053	2.1053		1.4509	2.1074	2.1074	2.4208	2.6347	2.6347	3.8052	4.1433	4.1433	4.6124
C9	3.7453	4.5885	4.0301	4.0301	2.4255	2.6852	2.6852	1.4509		1.1105	1.1105	1.5357	2.1562	2.1562	2.5493	2.8178	2.8178	3.5101
H10	4.0859	4.7994	4.6207	4.2607	2.6889	2.4688	3.0503	2.1074	1.1105		1.7921	2.1877	3.0858	2.5196	2.8018	2.6162	3.1684	3.8131
H11	4.0859	4.7994	4.2607	4.6207	2.6889	3.0503	2.4688	2.1074	1.1105	1.7921		2.1877	2.5196	3.0858	2.8018	3.1684	2.6162	3.8131
C12	4.8227	5.8001	4.9158	4.9158	3.7525	4.0872	4.0872	2.4208	1.5357	2.1877	2.1877		1.1020	1.1020	1.5462	2.2014	2.2014	2.1976
H13	4.8773	5.8962	4.7200	5.0435	4.0042	4.5930	4.2336	2.6347	2.1562	3.0858	2.5196	1.1020		1.7710	2.1909	3.1125	2.5556	2.5406
H14	4.8773	5.8962	5.0435	4.7200	4.0042	4.2336	4.5930	2.6347	2.1562	2.5196	3.0858	1.1020	1.7710		2.1909	2.5556	3.1125	2.5406
C15	6.2115	7.1169	6.3558	6.3558	4.9717	5.1364	5.1364	3.8052	2.5493	2.8018	2.8018	1.5462	2.1909	2.1909		1.1037	1.1037	1.1017
H16	6.4744	7.3100	6.7930	6.5548	5.1570	5.0815	5.3865	4.1433	2.8178	2.6162	3.1684	2.2014	3.1125	2.5556	1.1037		1.7824	1.7808
H17	6.4744	7.3100	6.5548	6.7930	5.1570	5.3865	5.0815	4.1433	2.8178	3.1684	2.6162	2.2014	2.5556	3.1125	1.1037	1.7824		1.7808
H18	7.0194	7.9839	7.0807	7.0807	5.8904	6.1075	6.1075	4.6124	3.5101	3.8131	3.8131	2.1976	2.5406	2.5406	1.1017	1.7808	1.7808

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	110.916	C1	C5	H7	110.916
C1	C5	O8	107.750	H2	C1	H3	108.790
H2	C1	H4	108.790	H2	C1	C5	110.669
H3	C1	H4	108.241	H3	C1	C5	110.147
H4	C1	C5	110.147	C5	O8	C9	113.339
H6	C5	H7	107.624	H6	C5	O8	109.820
H7	C5	O8	109.820	O8	C9	H10	110.008
O8	C9	H11	110.008	O8	C9	C12	108.262
C9	C12	H13	108.545	C9	C12	H14	108.545
C9	C12	C15	111.616	H10	C9	H11	107.579
H10	C9	C12	110.494	H11	C9	C12	110.494
C12	C15	H16	111.253	C12	C15	H17	111.253
C12	C15	H18	111.069	H13	C12	H14	106.942
H13	C12	C15	110.523	H14	C12	C15	110.523
H16	C15	H17	107.695	H16	C15	H18	107.698
H17	C15	H18	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	H	0.126
3	H	0.144
4	H	0.144
5	C	-0.233
6	H	0.119
7	H	0.119
8	O	-0.259
9	C	-0.313
10	H	0.113
11	H	0.113
12	C	-0.021
13	H	0.128
14	H	0.128
15	C	-0.463
16	H	0.127
17	H	0.127
18	H	0.170

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

	x	y	z	Total
	1.438	-0.773	0.000	1.633
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.540	2.425	0.000
y	2.425	-37.938	0.000
z	0.000	0.000	-38.383

Traceless
	x	y	z
x	0.621	2.425	0.000
y	2.425	0.024	0.000
z	0.000	0.000	-0.645

Polar
3z²-r²	-1.290
x²-y²	0.398
xy	2.425
xz	0.000
yz	0.000

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

	x	y	z
x	7.929	1.055	0.000
y	1.055	9.901	0.000
z	0.000	0.000	7.038

<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: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

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