CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-272.836941
Energy at 298.15K	-272.850102
Nuclear repulsion energy	247.380802

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3026	30.71
2	A'	3038	3015	37.33
3	A'	2979	2956	20.95
4	A'	2971	2948	38.41
5	A'	2965	2942	20.44
6	A'	2878	2856	99.02
7	A'	2860	2838	23.01
8	A'	1514	1502	0.11
9	A'	1495	1484	5.86
10	A'	1485	1474	2.28
11	A'	1478	1467	2.78
12	A'	1471	1460	1.89
13	A'	1416	1405	5.45
14	A'	1389	1378	3.08
15	A'	1382	1371	9.67
16	A'	1357	1346	41.17
17	A'	1298	1288	20.19
18	A'	1140	1131	10.03
19	A'	1097	1088	141.57
20	A'	1074	1065	82.23
21	A'	1019	1011	3.28
22	A'	987	979	9.83
23	A'	886	879	6.09
24	A'	862	855	7.69
25	A'	478	474	2.70
26	A'	392	389	0.76
27	A'	296	294	0.53
28	A'	135	134	0.38
29	A"	3054	3030	32.21
30	A"	3030	3007	67.22
31	A"	3002	2979	6.09
32	A"	2895	2873	58.87
33	A"	2885	2863	79.76
34	A"	1480	1468	4.91
35	A"	1462	1451	3.81
36	A"	1283	1273	0.11
37	A"	1263	1253	1.13
38	A"	1235	1226	1.21
39	A"	1174	1165	6.62
40	A"	1145	1136	0.55
41	A"	885	879	1.47
42	A"	808	802	0.59
43	A"	755	749	1.63
44	A"	247	245	0.74
45	A"	232	231	0.02
46	A"	149	148	2.94
47	A"	93	92	1.01
48	A"	66	66	0.29

Unscaled Zero Point Vibrational Energy (zpe) 35265.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34993.7 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 BLYP/6-31G**

A	B	C
0.51644	0.04131	0.03969

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.994	2.900	0.000
H2	1.943	3.460	0.000
H3	0.417	3.191	0.892
H4	0.417	3.191	-0.892
C5	1.262	1.394	0.000
H6	1.857	1.103	-0.893
H7	1.857	1.103	0.893
O8	0.000	0.712	0.000
C9	0.136	-0.715	0.000
H10	0.709	-1.050	-0.893
H11	0.709	-1.050	0.893
C12	-1.266	-1.340	0.000
H13	-1.813	-0.971	0.884
H14	-1.813	-0.971	-0.884
C15	-1.229	-2.882	0.000
H16	-0.708	-3.273	-0.890
H17	-0.708	-3.273	0.890
H18	-2.247	-3.301	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		1.1015	1.1008	1.1008	1.5300	2.1843	2.1843	2.4038	3.7158	4.0605	4.0605	4.8043	4.8622	4.8622	6.1947	6.4651	6.4651	6.9974
H2	1.1015		1.7871	1.7871	2.1752	2.5213	2.5213	3.3655	4.5491	4.7605	4.7605	5.7729	5.8747	5.8747	7.0906	7.2903	7.2903	7.9541
H3	1.1008	1.7871		1.7835	2.1764	3.1006	2.5357	2.6676	4.0163	4.6107	4.2513	4.9145	4.7212	5.0443	6.3548	6.7986	6.5610	7.0741
H4	1.1008	1.7871	1.7835		2.1764	2.5357	3.1006	2.6676	4.0163	4.2513	4.6107	4.9145	5.0443	4.7212	6.3548	6.5610	6.7986	7.0741
C5	1.5300	2.1752	2.1764	2.1764		1.1117	1.1117	1.4343	2.3907	2.6605	2.6605	3.7227	3.9779	3.9779	4.9484	5.1431	5.1431	5.8615
H6	2.1843	2.5213	3.1006	2.5357	1.1117		1.7853	2.0974	2.6583	2.4409	3.0243	4.0640	4.5745	4.2152	5.1191	5.0728	5.3768	6.0864
H7	2.1843	2.5213	2.5357	3.1006	1.1117	1.7853		2.0974	2.6583	3.0243	2.4409	4.0640	4.2152	4.5745	5.1191	5.3768	5.0728	6.0864
O8	2.4038	3.3655	2.6676	2.6676	1.4343	2.0974	2.0974		1.4332	2.0987	2.0987	2.4102	2.6262	2.6262	3.7978	4.1436	4.1436	4.5993
C9	3.7158	4.5491	4.0163	4.0163	2.3907	2.6583	2.6583	1.4332		1.1126	1.1126	1.5343	2.1550	2.1550	2.5609	2.8366	2.8366	3.5168
H10	4.0605	4.7605	4.6107	4.2513	2.6605	2.4409	3.0243	2.0987	1.1126		1.7859	2.1860	3.0858	2.5225	2.8119	2.6357	3.1820	3.8212
H11	4.0605	4.7605	4.2513	4.6107	2.6605	3.0243	2.4409	2.0987	1.1126	1.7859		2.1860	2.5225	3.0858	2.8119	3.1820	2.6357	3.8212
C12	4.8043	5.7729	4.9145	4.9145	3.7227	4.0640	4.0640	2.4102	1.5343	2.1860	2.1860		1.1034	1.1034	1.5425	2.2000	2.2000	2.1936
H13	4.8622	5.8747	4.7212	5.0443	3.9779	4.5745	4.2152	2.6262	2.1550	3.0858	2.5225	1.1034		1.7688	2.1851	3.1094	2.5535	2.5304
H14	4.8622	5.8747	5.0443	4.7212	3.9779	4.2152	4.5745	2.6262	2.1550	2.5225	3.0858	1.1034	1.7688		2.1851	2.5535	3.1094	2.5304
C15	6.1947	7.0906	6.3548	6.3548	4.9484	5.1191	5.1191	3.7978	2.5609	2.8119	2.8119	1.5425	2.1851	2.1851		1.1029	1.1029	1.1011
H16	6.4651	7.2903	6.7986	6.5610	5.1431	5.0728	5.3768	4.1436	2.8366	2.6357	3.1820	2.2000	3.1094	2.5535	1.1029		1.7796	1.7782
H17	6.4651	7.2903	6.5610	6.7986	5.1431	5.3768	5.0728	4.1436	2.8366	3.1820	2.6357	2.2000	2.5535	3.1094	1.1029	1.7796		1.7782
H18	6.9974	7.9541	7.0741	7.0741	5.8615	6.0864	6.0864	4.5993	3.5168	3.8212	3.8212	2.1936	2.5304	2.5304	1.1011	1.7782	1.7782

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	110.552	C1	C5	H7	110.552
C1	C5	O8	108.323	H2	C1	H3	108.480
H2	C1	H4	108.480	H2	C1	C5	110.443
H3	C1	H4	108.209	H3	C1	C5	110.577
H4	C1	C5	110.577	C5	O8	C9	112.960
H6	C5	H7	106.832	H6	C5	O8	110.296
H7	C5	O8	110.296	O8	C9	H10	110.418
O8	C9	H11	110.418	O8	C9	C12	108.572
C9	C12	H13	108.464	C9	C12	H14	108.464
C9	C12	C15	112.675	H10	C9	H11	106.759
H10	C9	C12	110.337	H11	C9	C12	110.337
C12	C15	H16	111.447	C12	C15	H17	111.447
C12	C15	H18	111.049	H13	C12	H14	106.543
H13	C12	C15	110.241	H14	C12	C15	110.241
H16	C15	H17	107.565	H16	C15	H18	107.568
H17	C15	H18	107.568

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.298
2	H	0.088
3	H	0.105
4	H	0.105
5	C	0.094
6	H	0.064
7	H	0.064
8	O	-0.456
9	C	0.103
10	H	0.060
11	H	0.060
12	C	-0.162
13	H	0.092
14	H	0.092
15	C	-0.291
16	H	0.092
17	H	0.092
18	H	0.093

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

	x	y	z	Total
	0.768	-0.455	0.000	0.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.736	1.849	0.000
y	1.849	-38.405	0.000
z	0.000	0.000	-39.556

Traceless
	x	y	z
x	0.244	1.849	0.000
y	1.849	0.741	0.000
z	0.000	0.000	-0.985

Polar
3z²-r²	-1.970
x²-y²	-0.331
xy	1.849
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	292.159
(<r²>)^1/2	17.093

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

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

States and conformations

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