CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.934639
Energy at 298.15K	-272.947995
Nuclear repulsion energy	250.441384

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3007	33.75
2	A'	3112	2996	39.81
3	A'	3048	2935	28.58
4	A'	3047	2933	25.61
5	A'	3034	2921	33.52
6	A'	2969	2858	104.67
7	A'	2953	2843	21.07
8	A'	1548	1490	3.10
9	A'	1529	1472	7.42
10	A'	1519	1462	6.17
11	A'	1513	1457	2.66
12	A'	1504	1448	1.17
13	A'	1463	1408	3.46
14	A'	1423	1370	2.10
15	A'	1419	1366	45.55
16	A'	1397	1345	15.54
17	A'	1336	1286	6.71
18	A'	1188	1144	45.03
19	A'	1171	1127	201.92
20	A'	1123	1081	6.46
21	A'	1074	1034	6.38
22	A'	1045	1006	10.23
23	A'	918	884	7.55
24	A'	905	871	5.44
25	A'	494	476	3.71
26	A'	407	392	0.91
27	A'	306	294	0.68
28	A'	139	133	0.34
29	A"	3127	3010	35.98
30	A"	3106	2990	75.38
31	A"	3079	2964	2.39
32	A"	2990	2878	49.52
33	A"	2981	2869	84.16
34	A"	1516	1459	9.73
35	A"	1495	1439	8.15
36	A"	1328	1278	0.78
37	A"	1312	1263	2.27
38	A"	1279	1231	1.91
39	A"	1206	1161	7.88
40	A"	1181	1137	0.65
41	A"	909	875	1.85
42	A"	826	796	0.71
43	A"	768	740	1.95
44	A"	256	246	0.90
45	A"	236	228	0.01
46	A"	153	148	3.54
47	A"	93	90	1.25
48	A"	68	65	0.18

Unscaled Zero Point Vibrational Energy (zpe) 36306.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 34952.1 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 B3PW91/6-311G*

A	B	C
0.52921	0.04238	0.04073

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	2.864	0.000
H2	1.926	3.419	0.000
H3	0.412	3.155	0.885
H4	0.412	3.155	-0.885
C5	1.240	1.374	0.000
H6	1.828	1.081	-0.886
H7	1.828	1.081	0.886
O8	0.000	0.703	0.000
C9	0.131	-0.700	0.000
H10	0.700	-1.029	-0.886
H11	0.700	-1.029	0.886
C12	-1.251	-1.323	0.000
H13	-1.796	-0.957	0.877
H14	-1.796	-0.957	-0.877
C15	-1.207	-2.847	0.000
H16	-0.689	-3.235	-0.883
H17	-0.689	-3.235	0.883
H18	-2.214	-3.272	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		1.0936	1.0928	1.0928	1.5123	2.1622	2.1622	2.3748	3.6650	4.0028	4.0028	4.7468	4.8060	4.8060	6.1169	6.3857	6.3857	6.9195
H2	1.0936		1.7734	1.7734	2.1574	2.5020	2.5020	3.3301	4.4938	4.6986	4.6986	5.7088	5.8117	5.8117	7.0059	7.2041	7.2041	7.8687
H3	1.0928	1.7734		1.7692	2.1545	3.0724	2.5109	2.6393	3.9654	4.5525	4.1939	4.8586	4.6673	4.9887	6.2791	6.7208	6.4842	6.9990
H4	1.0928	1.7734	1.7692		2.1545	2.5109	3.0724	2.6393	3.9654	4.1939	4.5525	4.8586	4.9887	4.6673	6.2791	6.4842	6.7208	6.9990
C5	1.5123	2.1574	2.1545	2.1545		1.1025	1.1025	1.4103	2.3522	2.6174	2.6174	3.6720	3.9270	3.9270	4.8790	5.0737	5.0737	5.7895
H6	2.1622	2.5020	3.0724	2.5109	1.1025		1.7720	2.0664	2.6154	2.3931	2.9780	4.0063	4.5162	4.1579	5.0428	4.9967	5.3006	6.0065
H7	2.1622	2.5020	2.5109	3.0724	1.1025	1.7720		2.0664	2.6154	2.9780	2.3931	4.0063	4.1579	4.5162	5.0428	5.3006	4.9967	6.0065
O8	2.3748	3.3301	2.6393	2.6393	1.4103	2.0664	2.0664		1.4090	2.0674	2.0674	2.3814	2.5980	2.5980	3.7493	4.0939	4.0939	4.5499
C9	3.6650	4.4938	3.9654	3.9654	2.3522	2.6154	2.6154	1.4090		1.1035	1.1035	1.5161	2.1324	2.1324	2.5295	2.8065	2.8065	3.4804
H10	4.0028	4.6986	4.5525	4.1939	2.6174	2.3931	2.9780	2.0674	1.1035		1.7728	2.1632	3.0567	2.4967	2.7798	2.6068	3.1505	3.7827
H11	4.0028	4.6986	4.1939	4.5525	2.6174	2.9780	2.3931	2.0674	1.1035	1.7728		2.1632	2.4967	3.0567	2.7798	3.1505	2.6068	3.7827
C12	4.7468	5.7088	4.8586	4.8586	3.6720	4.0063	4.0063	2.3814	1.5161	2.1632	2.1632		1.0954	1.0954	1.5241	2.1796	2.1796	2.1735
H13	4.8060	5.8117	4.6673	4.9887	3.9270	4.5162	4.1579	2.5980	2.1324	3.0567	2.4967	1.0954		1.7542	2.1650	3.0843	2.5328	2.5106
H14	4.8060	5.8117	4.9887	4.6673	3.9270	4.1579	4.5162	2.5980	2.1324	2.4967	3.0567	1.0954	1.7542		2.1650	2.5328	3.0843	2.5106
C15	6.1169	7.0059	6.2791	6.2791	4.8790	5.0428	5.0428	3.7493	2.5295	2.7798	2.7798	1.5241	2.1650	2.1650		1.0950	1.0950	1.0932
H16	6.3857	7.2041	6.7208	6.4842	5.0737	4.9967	5.3006	4.0939	2.8065	2.6068	3.1505	2.1796	3.0843	2.5328	1.0950		1.7658	1.7630
H17	6.3857	7.2041	6.4842	6.7208	5.0737	5.3006	4.9967	4.0939	2.8065	3.1505	2.6068	2.1796	2.5328	3.0843	1.0950	1.7658		1.7630
H18	6.9195	7.8687	6.9990	6.9990	5.7895	6.0065	6.0065	4.5499	3.4804	3.7827	3.7827	2.1735	2.5106	2.5106	1.0932	1.7630	1.7630

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	110.586	C1	C5	H7	110.586
C1	C5	O8	108.647	H2	C1	H3	108.405
H2	C1	H4	108.405	H2	C1	C5	110.745
H3	C1	H4	108.085	H3	C1	C5	110.557
H4	C1	C5	110.557	C5	O8	C9	113.090
H6	C5	H7	106.952	H6	C5	O8	110.034
H7	C5	O8	110.034	O8	C9	H10	110.149
O8	C9	H11	110.149	O8	C9	C12	108.948
C9	C12	H13	108.402	C9	C12	H14	108.402
C9	C12	C15	112.610	H10	C9	H11	106.892
H10	C9	C12	110.346	H11	C9	C12	110.346
C12	C15	H16	111.599	C12	C15	H17	111.599
C12	C15	H18	111.222	H13	C12	H14	106.387
H13	C12	C15	110.407	H14	C12	C15	110.407
H16	C15	H17	107.475	H16	C15	H18	107.358
H17	C15	H18	107.358

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.668
2	H	0.215
3	H	0.227
4	H	0.227
5	C	-0.213
6	H	0.188
7	H	0.188
8	O	-0.336
9	C	-0.186
10	H	0.186
11	H	0.186
12	C	-0.462
13	H	0.223
14	H	0.223
15	C	-0.662
16	H	0.218
17	H	0.218
18	H	0.227

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

	x	y	z	Total
	0.882	-0.501	0.000	1.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.884	1.952	0.000
y	1.952	-39.138	0.000
z	0.000	0.000	-39.448

Traceless
	x	y	z
x	0.409	1.952	0.000
y	1.952	0.029	0.000
z	0.000	0.000	-0.437

Polar
3z²-r²	-0.875
x²-y²	0.253
xy	1.952
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>	285.654
(<r²>)^1/2	16.901

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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