CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-272.929198
Energy at 298.15K	-272.942564
Nuclear repulsion energy	250.446047

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3007	25.35
2	A'	3149	2997	31.49
3	A'	3076	2928	32.59
4	A'	3076	2927	14.48
5	A'	3061	2914	33.15
6	A'	2995	2851	97.78
7	A'	2980	2836	26.61
8	A'	1541	1467	2.39
9	A'	1523	1449	7.69
10	A'	1514	1441	5.75
11	A'	1508	1435	2.64
12	A'	1502	1430	1.39
13	A'	1460	1390	3.36
14	A'	1424	1355	0.75
15	A'	1419	1351	42.77
16	A'	1394	1327	17.55
17	A'	1334	1270	7.83
18	A'	1198	1140	169.80
19	A'	1184	1127	72.85
20	A'	1126	1072	6.25
21	A'	1083	1031	7.72
22	A'	1054	1003	8.91
23	A'	921	877	5.56
24	A'	909	866	5.96
25	A'	496	472	3.35
26	A'	409	389	0.86
27	A'	307	292	0.80
28	A'	140	133	0.47
29	A"	3165	3013	25.49
30	A"	3141	2990	58.66
31	A"	3117	2966	1.83
32	A"	3026	2880	36.58
33	A"	3015	2869	78.69
34	A"	1510	1437	9.55
35	A"	1491	1419	7.91
36	A"	1321	1257	0.77
37	A"	1306	1243	2.61
38	A"	1274	1213	1.70
39	A"	1202	1144	8.02
40	A"	1177	1120	0.72
41	A"	907	864	1.52
42	A"	825	786	0.71
43	A"	768	731	1.66
44	A"	252	240	0.84
45	A"	237	225	0.01
46	A"	153	146	4.36
47	A"	96	91	1.48
48	A"	69	66	0.24

Unscaled Zero Point Vibrational Energy (zpe) 36496.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34737.2 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 mPW1PW91/6-31+G**

A	B	C
0.52947	0.04236	0.04072

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	2.863	0.000
H2	1.941	3.408	0.000
H3	0.424	3.157	0.885
H4	0.424	3.157	-0.885
C5	1.242	1.371	0.000
H6	1.826	1.077	-0.887
H7	1.826	1.077	0.887
O8	0.000	0.703	0.000
C9	0.125	-0.700	0.000
H10	0.691	-1.030	-0.887
H11	0.691	-1.030	0.887
C12	-1.258	-1.322	0.000
H13	-1.803	-0.959	0.878
H14	-1.803	-0.959	-0.878
C15	-1.207	-2.845	0.000
H16	-0.686	-3.228	-0.883
H17	-0.686	-3.228	0.883
H18	-2.213	-3.273	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		1.0933	1.0925	1.0925	1.5126	2.1612	2.1612	2.3768	3.6673	4.0043	4.0043	4.7516	4.8163	4.8163	6.1175	6.3798	6.3798	6.9226
H2	1.0933		1.7737	1.7737	2.1530	2.4961	2.4961	3.3285	4.4912	4.6950	4.6950	5.7095	5.8186	5.8186	7.0006	7.1913	7.1913	7.8663
H3	1.0925	1.7737		1.7708	2.1548	3.0714	2.5085	2.6430	3.9690	4.5549	4.1958	4.8657	4.6805	5.0018	6.2831	6.7183	6.4813	7.0059
H4	1.0925	1.7737	1.7708		2.1548	2.5085	3.0714	2.6430	3.9690	4.1958	4.5549	4.8657	5.0018	4.6805	6.2831	6.4813	6.7183	7.0059
C5	1.5126	2.1530	2.1548	2.1548		1.1019	1.1019	1.4103	2.3535	2.6186	2.6186	3.6746	3.9338	3.9338	4.8762	5.0649	5.0649	5.7881
H6	2.1612	2.4961	3.0714	2.5085	1.1019		1.7738	2.0645	2.6156	2.3938	2.9795	4.0069	4.5205	4.1616	5.0373	4.9849	5.2899	6.0019
H7	2.1612	2.4961	2.5085	3.0714	1.1019	1.7738		2.0645	2.6156	2.9795	2.3938	4.0069	4.1616	4.5205	5.0373	5.2899	4.9849	6.0019
O8	2.3768	3.3285	2.6430	2.6430	1.4103	2.0645	2.0645		1.4090	2.0663	2.0663	2.3841	2.6051	2.6051	3.7484	4.0876	4.0876	4.5504
C9	3.6673	4.4912	3.9690	3.9690	2.3535	2.6156	2.6156	1.4090		1.1030	1.1030	1.5161	2.1339	2.1339	2.5250	2.7981	2.7981	3.4759
H10	4.0043	4.6950	4.5549	4.1958	2.6186	2.3938	2.9795	2.0663	1.1030		1.7744	2.1611	3.0561	2.4946	2.7720	2.5937	3.1405	3.7745
H11	4.0043	4.6950	4.1958	4.5549	2.6186	2.9795	2.3938	2.0663	1.1030	1.7744		2.1611	2.4946	3.0561	2.7720	3.1405	2.5937	3.7745
C12	4.7516	5.7095	4.8657	4.8657	3.6746	4.0069	4.0069	2.3841	1.5161	2.1611	2.1611		1.0950	1.0950	1.5246	2.1777	2.1777	2.1721
H13	4.8163	5.8186	4.6805	5.0018	3.9338	4.5205	4.1616	2.6051	2.1339	3.0561	2.4946	1.0950		1.7563	2.1640	3.0818	2.5286	2.5081
H14	4.8163	5.8186	5.0018	4.6805	3.9338	4.1616	4.5205	2.6051	2.1339	2.4946	3.0561	1.0950	1.7563		2.1640	2.5286	3.0818	2.5081
C15	6.1175	7.0006	6.2831	6.2831	4.8762	5.0373	5.0373	3.7484	2.5250	2.7720	2.7720	1.5246	2.1640	2.1640		1.0947	1.0947	1.0928
H16	6.3798	7.1913	6.7183	6.4813	5.0649	4.9849	5.2899	4.0876	2.7981	2.5937	3.1405	2.1777	3.0818	2.5286	1.0947		1.7669	1.7643
H17	6.3798	7.1913	6.4813	6.7183	5.0649	5.2899	4.9849	4.0876	2.7981	3.1405	2.5937	2.1777	2.5286	3.0818	1.0947	1.7669		1.7643
H18	6.9226	7.8663	7.0059	7.0059	5.7881	6.0019	6.0019	4.5504	3.4759	3.7745	3.7745	2.1721	2.5081	2.5081	1.0928	1.7643	1.7643

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	110.523	C1	C5	H7	110.523
C1	C5	O8	108.763	H2	C1	H3	108.476
H2	C1	H4	108.476	H2	C1	C5	110.384
H3	C1	H4	108.277	H3	C1	C5	110.578
H4	C1	C5	110.578	C5	O8	C9	113.182
H6	C5	H7	107.190	H6	C5	O8	109.917
H7	C5	O8	109.917	O8	C9	H10	110.088
O8	C9	H11	110.088	O8	C9	C12	109.127
C9	C12	H13	108.547	C9	C12	H14	108.547
C9	C12	C15	112.280	H10	C9	H11	107.100
H10	C9	C12	110.211	H11	C9	C12	110.211
C12	C15	H16	111.436	C12	C15	H17	111.436
C12	C15	H18	111.097	H13	C12	H14	106.640
H13	C12	C15	110.321	H14	C12	C15	110.321
H16	C15	H17	107.620	H16	C15	H18	107.526
H17	C15	H18	107.526

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.654
2	H	0.165
3	H	0.180
4	H	0.180
5	C	0.074
6	H	0.136
7	H	0.136
8	O	-0.302
9	C	-0.285
10	H	0.135
11	H	0.135
12	C	-0.129
13	H	0.175
14	H	0.175
15	C	-0.623
16	H	0.165
17	H	0.165
18	H	0.172

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

	x	y	z	Total
	0.968	-0.567	0.000	1.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.920	2.215	0.000
y	2.215	-38.914	0.000
z	0.000	0.000	-39.593

Traceless
	x	y	z
x	0.334	2.215	0.000
y	2.215	0.342	0.000
z	0.000	0.000	-0.676

Polar
3z²-r²	-1.352
x²-y²	-0.006
xy	2.215
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>	285.662
(<r²>)^1/2	16.902

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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