CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-272.834871
Energy at 298.15K	-272.848211
Nuclear repulsion energy	250.881332

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3019	24.32
2	A'	3149	3007	29.61
3	A'	3075	2936	19.19
4	A'	3073	2934	24.20
5	A'	3060	2921	25.77
6	A'	2981	2846	84.08
7	A'	2964	2830	27.73
8	A'	1548	1478	0.78
9	A'	1526	1457	7.84
10	A'	1515	1447	3.96
11	A'	1509	1441	2.05
12	A'	1501	1434	0.91
13	A'	1461	1395	4.45
14	A'	1421	1357	4.47
15	A'	1416	1352	38.47
16	A'	1391	1328	22.86
17	A'	1327	1267	13.50
18	A'	1202	1148	199.03
19	A'	1184	1131	37.14
20	A'	1122	1071	5.78
21	A'	1081	1032	6.11
22	A'	1055	1007	7.61
23	A'	917	876	4.22
24	A'	909	868	6.33
25	A'	488	466	3.49
26	A'	407	389	0.86
27	A'	300	287	0.65
28	A'	137	131	0.38
29	A"	3165	3022	24.72
30	A"	3139	2998	55.09
31	A"	3114	2973	3.27
32	A"	3010	2874	43.43
33	A"	2996	2861	82.85
34	A"	1509	1440	7.12
35	A"	1490	1423	5.10
36	A"	1316	1256	0.35
37	A"	1302	1243	1.97
38	A"	1269	1212	1.78
39	A"	1205	1150	7.37
40	A"	1177	1124	0.73
41	A"	903	863	1.57
42	A"	823	785	0.90
43	A"	767	732	1.97
44	A"	254	242	0.87
45	A"	238	227	0.02
46	A"	155	148	3.35
47	A"	97	93	1.10
48	A"	69	66	0.29

Unscaled Zero Point Vibrational Energy (zpe) 36437.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34790.7 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 B1B95/6-31G**

A	B	C
0.52921	0.04259	0.04092

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.990	2.855	0.000
H2	1.934	3.404	0.000
H3	0.419	3.145	0.884
H4	0.419	3.145	-0.884
C5	1.241	1.365	0.000
H6	1.831	1.072	-0.885
H7	1.831	1.072	0.885
O8	0.000	0.702	0.000
C9	0.128	-0.698	0.000
H10	0.695	-1.033	-0.885
H11	0.695	-1.033	0.885
C12	-1.255	-1.316	0.000
H13	-1.797	-0.949	0.877
H14	-1.797	-0.949	-0.877
C15	-1.210	-2.837	0.000
H16	-0.690	-3.220	-0.882
H17	-0.690	-3.220	0.882
H18	-2.216	-3.262	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		1.0922	1.0917	1.0917	1.5114	2.1607	2.1607	2.3696	3.6562	3.9988	3.9988	4.7367	4.7968	4.7968	6.1025	6.3648	6.3648	6.9063
H2	1.0922		1.7729	1.7729	2.1537	2.4964	2.4964	3.3228	4.4822	4.6914	4.6914	5.6963	5.8001	5.8001	6.9884	7.1796	7.1796	7.8524
H3	1.0917	1.7729		1.7687	2.1512	3.0690	2.5079	2.6318	3.9545	4.5462	4.1878	4.8463	4.6559	4.9779	6.2630	6.6987	6.4615	6.9844
H4	1.0917	1.7729	1.7687		2.1512	2.5079	3.0690	2.6318	3.9545	4.1878	4.5462	4.8463	4.9779	4.6559	6.2630	6.4615	6.6987	6.9844
C5	1.5114	2.1537	2.1512	2.1512		1.1024	1.1024	1.4072	2.3442	2.6140	2.6140	3.6631	3.9187	3.9187	4.8647	5.0529	5.0529	5.7759
H6	2.1607	2.4964	3.0690	2.5079	1.1024		1.7692	2.0664	2.6104	2.3919	2.9754	4.0006	4.5109	4.1526	5.0307	4.9775	5.2818	5.9950
H7	2.1607	2.4964	2.5079	3.0690	1.1024	1.7692		2.0664	2.6104	2.9754	2.3919	4.0006	4.1526	4.5109	5.0307	5.2818	4.9775	5.9950
O8	2.3696	3.3228	2.6318	2.6318	1.4072	2.0664	2.0664		1.4061	2.0686	2.0686	2.3764	2.5934	2.5934	3.7403	4.0793	4.0793	4.5416
C9	3.6562	4.4822	3.9545	3.9545	2.3442	2.6104	2.6104	1.4061		1.1035	1.1035	1.5147	2.1302	2.1302	2.5230	2.7945	2.7945	3.4739
H10	3.9988	4.6914	4.5462	4.1878	2.6140	2.3919	2.9754	2.0686	1.1035		1.7700	2.1604	3.0535	2.4938	2.7689	2.5886	3.1344	3.7717
H11	3.9988	4.6914	4.1878	4.5462	2.6140	2.9754	2.3919	2.0686	1.1035	1.7700		2.1604	2.4938	3.0535	2.7689	3.1344	2.5886	3.7717
C12	4.7367	5.6963	4.8463	4.8463	3.6631	4.0006	4.0006	2.3764	1.5147	2.1604	2.1604		1.0942	1.0942	1.5219	2.1739	2.1739	2.1706
H13	4.7968	5.8001	4.6559	4.9779	3.9187	4.5109	4.1526	2.5934	2.1302	3.0535	2.4938	1.0942		1.7541	2.1628	3.0790	2.5268	2.5089
H14	4.7968	5.8001	4.9779	4.6559	3.9187	4.1526	4.5109	2.5934	2.1302	2.4938	3.0535	1.0942	1.7541		2.1628	2.5268	3.0790	2.5089
C15	6.1025	6.9884	6.2630	6.2630	4.8647	5.0307	5.0307	3.7403	2.5230	2.7689	2.7689	1.5219	2.1628	2.1628		1.0938	1.0938	1.0918
H16	6.3648	7.1796	6.6987	6.4615	5.0529	4.9775	5.2818	4.0793	2.7945	2.5886	3.1344	2.1739	3.0790	2.5268	1.0938		1.7647	1.7634
H17	6.3648	7.1796	6.4615	6.6987	5.0529	5.2818	4.9775	4.0793	2.7945	3.1344	2.5886	2.1739	2.5268	3.0790	1.0938	1.7647		1.7634
H18	6.9063	7.8524	6.9844	6.9844	5.7759	5.9950	5.9950	4.5416	3.4739	3.7717	3.7717	2.1706	2.5089	2.5089	1.0918	1.7634	1.7634

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	110.538	C1	C5	H7	110.538
C1	C5	O8	108.511	H2	C1	H3	108.552
H2	C1	H4	108.552	H2	C1	C5	110.600
H3	C1	H4	108.206	H3	C1	C5	110.430
H4	C1	C5	110.430	C5	O8	C9	112.870
H6	C5	H7	106.730	H6	C5	O8	110.263
H7	C5	O8	110.263	O8	C9	H10	110.452
O8	C9	H11	110.452	O8	C9	C12	108.846
C9	C12	H13	108.396	C9	C12	H14	108.396
C9	C12	C15	112.373	H10	C9	H11	106.646
H10	C9	C12	110.217	H11	C9	C12	110.217
C12	C15	H16	111.372	C12	C15	H17	111.372
C12	C15	H18	111.223	H13	C12	H14	106.556
H13	C12	C15	110.457	H14	C12	C15	110.457
H16	C15	H17	107.537	H16	C15	H18	107.569
H17	C15	H18	107.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	H	0.118
3	H	0.135
4	H	0.135
5	C	0.045
6	H	0.094
7	H	0.094
8	O	-0.494
9	C	0.065
10	H	0.090
11	H	0.090
12	C	-0.245
13	H	0.129
14	H	0.129
15	C	-0.372
16	H	0.121
17	H	0.121
18	H	0.125

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

	x	y	z	Total
	0.826	-0.484	0.000	0.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.218	1.900	0.000
y	1.900	-38.028	0.000
z	0.000	0.000	-39.051

Traceless
	x	y	z
x	0.322	1.900	0.000
y	1.900	0.606	0.000
z	0.000	0.000	-0.928

Polar
3z²-r²	-1.855
x²-y²	-0.189
xy	1.900
xz	0.000
yz	0.000

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

	x	y	z
x	8.572	1.072	0.000
y	1.072	10.251	0.000
z	0.000	0.000	7.828

<r²> (average value of r²) Å²

<r²>	283.965
(<r²>)^1/2	16.851

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

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

using model chemistry: B1B95/6-31G**

States and conformations

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