CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-272.615817
Energy at 298.15K	-272.629031
Nuclear repulsion energy	248.758106

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3036	22.45
2	A'	3066	3024	28.33
3	A'	2995	2954	17.69
4	A'	2987	2946	30.98
5	A'	2979	2938	21.02
6	A'	2884	2844	92.36
7	A'	2866	2826	26.31
8	A'	1504	1483	0.72
9	A'	1482	1462	6.85
10	A'	1472	1452	3.64
11	A'	1467	1446	2.64
12	A'	1458	1438	1.58
13	A'	1410	1391	5.04
14	A'	1375	1357	1.92
15	A'	1370	1351	27.70
16	A'	1346	1328	27.21
17	A'	1286	1268	12.52
18	A'	1150	1134	37.05
19	A'	1132	1117	190.61
20	A'	1086	1071	7.82
21	A'	1045	1031	4.12
22	A'	1017	1003	10.03
23	A'	892	880	4.78
24	A'	877	865	6.63
25	A'	480	473	3.16
26	A'	398	393	0.81
27	A'	297	293	0.57
28	A'	136	134	0.38
29	A"	3080	3038	23.74
30	A"	3055	3013	51.00
31	A"	3026	2985	5.64
32	A"	2906	2866	40.11
33	A"	2894	2854	92.52
34	A"	1467	1446	6.90
35	A"	1448	1429	5.28
36	A"	1276	1258	0.15
37	A"	1259	1242	1.37
38	A"	1230	1213	1.56
39	A"	1169	1153	6.51
40	A"	1141	1125	0.72
41	A"	880	868	1.54
42	A"	804	793	1.14
43	A"	751	741	2.45
44	A"	251	248	0.67
45	A"	236	232	0.01
46	A"	153	151	2.84
47	A"	99	98	1.05
48	A"	69	68	0.30

Unscaled Zero Point Vibrational Energy (zpe) 35362.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34878.4 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 PBEPBE/6-31G**

A	B	C
0.52076	0.04190	0.04026

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.035	2.866	0.000
H2	1.997	3.403	0.000
H3	0.465	3.169	0.892
H4	0.465	3.169	-0.892
C5	1.265	1.362	0.000
H6	1.857	1.057	-0.893
H7	1.857	1.057	0.893
O8	0.000	0.712	0.000
C9	0.118	-0.704	0.000
H10	0.689	-1.049	-0.893
H11	0.689	-1.049	0.893
C12	-1.279	-1.315	0.000
H13	-1.824	-0.941	0.885
H14	-1.824	-0.941	-0.885
C15	-1.248	-2.847	0.000
H16	-0.726	-3.239	-0.890
H17	-0.726	-3.239	0.890
H18	-2.266	-3.267	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		1.1017	1.1014	1.1014	1.5214	2.1778	2.1778	2.3893	3.6852	4.0299	4.0299	4.7783	4.8418	4.8418	6.1514	6.4152	6.4152	6.9644
H2	1.1017		1.7880	1.7880	2.1687	2.5139	2.5139	3.3509	4.5162	4.7253	4.7253	5.7439	5.8522	5.8522	7.0418	7.2333	7.2333	7.9158
H3	1.1014	1.7880		1.7840	2.1688	3.0960	2.5298	2.6552	3.9897	4.5860	4.2243	4.8935	4.7042	5.0286	6.3183	6.7569	6.5178	7.0482
H4	1.1014	1.7880	1.7840		2.1688	2.5298	3.0960	2.6552	3.9897	4.2243	4.5860	4.8935	5.0286	4.7042	6.3183	6.5178	6.7569	7.0482
C5	1.5214	2.1687	2.1688	2.1688		1.1137	1.1137	1.4220	2.3624	2.6344	2.6344	3.6929	3.9528	3.9528	4.9014	5.0911	5.0911	5.8216
H6	2.1778	2.5139	3.0960	2.5298	1.1137		1.7855	2.0894	2.6310	2.4083	2.9982	4.0326	4.5500	4.1884	5.0675	5.0129	5.3204	6.0412
H7	2.1778	2.5139	2.5298	3.0960	1.1137	1.7855		2.0894	2.6310	2.9982	2.4083	4.0326	4.1884	4.5500	5.0675	5.3204	5.0129	6.0412
O8	2.3893	3.3509	2.6552	2.6552	1.4220	2.0894	2.0894		1.4209	2.0914	2.0914	2.3969	2.6155	2.6155	3.7711	4.1143	4.1143	4.5789
C9	3.6852	4.5162	3.9897	3.9897	2.3624	2.6310	2.6310	1.4209		1.1148	1.1148	1.5255	2.1476	2.1476	2.5413	2.8161	2.8161	3.5006
H10	4.0299	4.7253	4.5860	4.2243	2.6344	2.4083	2.9982	2.0914	1.1148		1.7863	2.1782	3.0806	2.5158	2.7897	2.6075	3.1588	3.8016
H11	4.0299	4.7253	4.2243	4.5860	2.6344	2.9982	2.4083	2.0914	1.1148	1.7863		2.1782	2.5158	3.0806	2.7897	3.1588	2.6075	3.8016
C12	4.7783	5.7439	4.8935	4.8935	3.6929	4.0326	4.0326	2.3969	1.5255	2.1782	2.1782		1.1044	1.1044	1.5320	2.1906	2.1906	2.1871
H13	4.8418	5.8522	4.7042	5.0286	3.9528	4.5500	4.1884	2.6155	2.1476	3.0806	2.5158	1.1044		1.7695	2.1789	3.1042	2.5470	2.5277
H14	4.8418	5.8522	5.0286	4.7042	3.9528	4.1884	4.5500	2.6155	2.1476	2.5158	3.0806	1.1044	1.7695		2.1789	2.5470	3.1042	2.5277
C15	6.1514	7.0418	6.3183	6.3183	4.9014	5.0675	5.0675	3.7711	2.5413	2.7897	2.7897	1.5320	2.1789	2.1789		1.1036	1.1036	1.1015
H16	6.4152	7.2333	6.7569	6.5178	5.0911	5.0129	5.3204	4.1143	2.8161	2.6075	3.1588	2.1906	3.1042	2.5470	1.1036		1.7796	1.7788
H17	6.4152	7.2333	6.5178	6.7569	5.0911	5.3204	5.0129	4.1143	2.8161	3.1588	2.6075	2.1906	2.5470	3.1042	1.1036	1.7796		1.7788
H18	6.9644	7.9158	7.0482	7.0482	5.8216	6.0412	6.0412	4.5789	3.5006	3.8016	3.8016	2.1871	2.5277	2.5277	1.1015	1.7788	1.7788

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	110.520	C1	C5	H7	110.520
C1	C5	O8	108.486	H2	C1	H3	108.498
H2	C1	H4	108.498	H2	C1	C5	110.513
H3	C1	H4	108.170	H3	C1	C5	110.543
H4	C1	C5	110.543	C5	O8	C9	112.400
H6	C5	H7	106.565	H6	C5	O8	110.377
H7	C5	O8	110.377	O8	C9	H10	110.557
O8	C9	H11	110.557	O8	C9	C12	108.830
C9	C12	H13	108.432	C9	C12	H14	108.432
C9	C12	C15	112.438	H10	C9	H11	106.482
H10	C9	C12	110.202	H11	C9	C12	110.202
C12	C15	H16	111.404	C12	C15	H17	111.404
C12	C15	H18	111.249	H13	C12	H14	106.474
H13	C12	C15	110.428	H14	C12	C15	110.428
H16	C15	H17	107.473	H16	C15	H18	107.553
H17	C15	H18	107.553

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.384
2	H	0.119
3	H	0.135
4	H	0.135
5	C	0.030
6	H	0.092
7	H	0.092
8	O	-0.444
9	C	0.046
10	H	0.087
11	H	0.087
12	C	-0.237
13	H	0.125
14	H	0.125
15	C	-0.375
16	H	0.121
17	H	0.121
18	H	0.124

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

	x	y	z	Total
	0.745	-0.456	0.000	0.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.466	1.893	0.000
y	1.893	-38.182	0.000
z	0.000	0.000	-39.346

Traceless
	x	y	z
x	0.298	1.893	0.000
y	1.893	0.724	0.000
z	0.000	0.000	-1.022

Polar
3z²-r²	-2.044
x²-y²	-0.284
xy	1.893
xz	0.000
yz	0.000

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

	x	y	z
x	8.923	1.236	0.000
y	1.236	10.762	0.000
z	0.000	0.000	8.031

<r²> (average value of r²) Å²

<r²>	288.408
(<r²>)^1/2	16.983

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

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

States and conformations

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