CCCBDB calculation results Page

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

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-271.510342
Energy at 298.15K	-271.523583
HF Energy	-271.510342
Nuclear repulsion energy	251.817424

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3035	13.51
2	A'	3081	3023	18.39
3	A'	3003	2946	11.61
4	A'	2993	2936	29.74
5	A'	2984	2928	10.82
6	A'	2878	2824	76.05
7	A'	2856	2802	33.98
8	A'	1503	1475	3.02
9	A'	1479	1451	8.77
10	A'	1468	1440	6.82
11	A'	1463	1435	2.21
12	A'	1453	1425	1.88
13	A'	1418	1391	3.14
14	A'	1377	1351	6.98
15	A'	1371	1345	55.57
16	A'	1341	1316	16.48
17	A'	1285	1261	7.98
18	A'	1217	1194	207.76
19	A'	1171	1149	14.03
20	A'	1108	1087	7.27
21	A'	1082	1061	9.59
22	A'	1064	1044	7.49
23	A'	907	890	1.49
24	A'	894	877	9.04
25	A'	488	478	4.31
26	A'	410	402	0.94
27	A'	299	293	0.69
28	A'	133	131	0.36
29	A"	3090	3032	14.53
30	A"	3062	3004	34.85
31	A"	3033	2976	4.70
32	A"	2900	2845	36.57
33	A"	2880	2825	90.31
34	A"	1458	1430	11.42
35	A"	1442	1414	8.65
36	A"	1270	1246	0.17
37	A"	1255	1231	2.47
38	A"	1230	1207	2.32
39	A"	1174	1152	7.18
40	A"	1145	1123	1.09
41	A"	877	860	1.77
42	A"	801	786	2.13
43	A"	752	738	3.52
44	A"	257	252	0.74
45	A"	226	221	0.02
46	A"	158	155	2.57
47	A"	101	99	1.10
48	A"	69	68	0.19

Unscaled Zero Point Vibrational Energy (zpe) 35499.3 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 34824.8 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 SVWN/6-31G*

A	B	C
0.52939	0.04321	0.04152

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	-2.632	0.000
H2	-2.481	-3.012	0.000
H3	-0.930	-3.023	0.892
H4	-0.930	-3.023	-0.892
C5	-1.427	-1.131	0.000
H6	-1.962	-0.727	-0.893
H7	-1.962	-0.727	0.893
O8	-0.098	-0.700	0.000
C9	0.000	0.691	0.000
H10	-0.518	1.121	-0.893
H11	-0.518	1.121	0.893
C12	1.450	1.088	0.000
H13	1.935	0.636	0.885
H14	1.935	0.636	-0.885
C15	1.625	2.588	0.000
H16	1.158	3.048	-0.890
H17	1.158	3.048	0.890
H18	2.690	2.874	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		1.1024	1.1026	1.1026	1.5004	2.1652	2.1652	2.3556	3.6237	3.9676	3.9676	4.7140	4.7842	4.7842	6.0565	6.3109	6.3109	6.8859
H2	1.1024		1.7898	1.7898	2.1559	2.5068	2.5068	3.3201	4.4571	4.6617	4.6617	5.6796	5.7952	5.7952	6.9441	7.1239	7.1239	7.8343
H3	1.1026	1.7898		1.7841	2.1495	3.0853	2.5168	2.6235	3.9309	4.5307	4.1642	4.8327	4.6463	4.9745	6.2295	6.6621	6.4194	6.9760
H4	1.1026	1.7898	1.7841		2.1495	2.5168	3.0853	2.6235	3.9309	4.1642	4.5307	4.8327	4.9745	4.6463	6.2295	6.4194	6.6621	6.9760
C5	1.5004	2.1559	2.1495	2.1495		1.1164	1.1164	1.3968	2.3143	2.5878	2.5878	3.6329	3.8991	3.8991	4.8113	4.9935	4.9935	5.7432
H6	2.1652	2.5068	3.0853	2.5168	1.1164		1.7852	2.0667	2.5802	2.3457	2.9481	3.9662	4.4944	4.1280	4.9656	4.8973	5.2116	5.9500
H7	2.1652	2.5068	2.5168	3.0853	1.1164	1.7852		2.0667	2.5802	2.9481	2.3457	3.9662	4.1280	4.4944	4.9656	5.2116	4.8973	5.9500
O8	2.3556	3.3201	2.6235	2.6235	1.3968	2.0667	2.0667		1.3944	2.0712	2.0712	2.3648	2.5882	2.5882	3.7124	4.0514	4.0514	4.5325
C9	3.6237	4.4571	3.9309	3.9309	2.3143	2.5802	2.5802	1.3944		1.1184	1.1184	1.5030	2.1281	2.1281	2.4981	2.7724	2.7724	3.4639
H10	3.9676	4.6617	4.5307	4.1642	2.5878	2.3457	2.9481	2.0712	1.1184		1.7865	2.1609	3.0678	2.4999	2.7463	2.5533	3.1142	3.7627
H11	3.9676	4.6617	4.1642	4.5307	2.5878	2.9481	2.3457	2.0712	1.1184	1.7865		2.1609	2.4999	3.0678	2.7463	3.1142	2.5533	3.7627
C12	4.7140	5.6796	4.8327	4.8327	3.6329	3.9662	3.9662	2.3648	1.5030	2.1609	2.1609		1.1059	1.1059	1.5106	2.1720	2.1720	2.1741
H13	4.7842	5.7952	4.6463	4.9745	3.8991	4.4944	4.1280	2.5882	2.1281	3.0678	2.4999	1.1059		1.7698	2.1662	3.0938	2.5342	2.5224
H14	4.7842	5.7952	4.9745	4.6463	3.8991	4.1280	4.4944	2.5882	2.1281	2.4999	3.0678	1.1059	1.7698		2.1662	2.5342	3.0938	2.5224
C15	6.0565	6.9441	6.2295	6.2295	4.8113	4.9656	4.9656	3.7124	2.4981	2.7463	2.7463	1.5106	2.1662	2.1662		1.1051	1.1051	1.1023
H16	6.3109	7.1239	6.6621	6.4194	4.9935	4.8973	5.2116	4.0514	2.7724	2.5533	3.1142	2.1720	3.0938	2.5342	1.1051		1.7795	1.7802
H17	6.3109	7.1239	6.4194	6.6621	4.9935	5.2116	4.8973	4.0514	2.7724	3.1142	2.5533	2.1720	2.5342	3.0938	1.1051	1.7795		1.7802
H18	6.8859	7.8343	6.9760	6.9760	5.7432	5.9500	5.9500	4.5325	3.4639	3.7627	3.7627	2.1741	2.5224	2.5224	1.1023	1.7802	1.7802

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	110.821	C1	C5	H7	110.821
C1	C5	O8	108.740	H2	C1	H3	108.515
H2	C1	H4	108.515	H2	C1	C5	110.920
H3	C1	H4	108.002	H3	C1	C5	110.403
H4	C1	C5	110.403	C5	O8	C9	112.020
H6	C5	H7	106.171	H6	C5	O8	110.139
H7	C5	O8	110.139	O8	C9	H10	110.544
O8	C9	H11	110.544	O8	C9	C12	109.347
C9	C12	H13	108.357	C9	C12	H14	108.357
C9	C12	C15	111.982	H10	C9	H11	106.013
H10	C9	C12	110.177	H11	C9	C12	110.177
C12	C15	H16	111.335	C12	C15	H17	111.335
C12	C15	H18	111.674	H13	C12	H14	106.299
H13	C12	C15	110.817	H14	C12	C15	110.817
H16	C15	H17	107.256	H16	C15	H18	107.508
H17	C15	H18	107.508

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.551
2	H	0.174
3	H	0.189
4	H	0.189
5	C	-0.094
6	H	0.141
7	H	0.141
8	O	-0.385
9	C	-0.085
10	H	0.135
11	H	0.135
12	C	-0.330
13	H	0.177
14	H	0.177
15	C	-0.542
16	H	0.174
17	H	0.174
18	H	0.181

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

	x	y	z	Total
	-0.630	0.530	0.000	0.824
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.963	1.923	0.000
y	1.923	-38.807	0.000
z	0.000	0.000	-39.342

Traceless
	x	y	z
x	1.112	1.923	0.000
y	1.923	-0.155	0.000
z	0.000	0.000	-0.957

Polar
3z²-r²	-1.915
x²-y²	0.845
xy	1.923
xz	0.000
yz	0.000

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

	x	y	z
x	9.173	1.309	0.000
y	1.309	10.067	0.000
z	0.000	0.000	8.026

<r²> (average value of r²) Å²

<r²>	280.790
(<r²>)^1/2	16.757

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

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

States and conformations

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