CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-271.535953
Energy at 298.15K	-271.549146
Nuclear repulsion energy	251.466641

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3038	13.31
2	A'	3073	3027	18.80
3	A'	2992	2947	14.93
4	A'	2985	2941	28.77
5	A'	2975	2930	18.85
6	A'	2878	2835	85.28
7	A'	2858	2815	43.36
8	A'	1466	1444	6.04
9	A'	1447	1425	9.63
10	A'	1438	1417	7.16
11	A'	1434	1412	1.55
12	A'	1426	1405	2.24
13	A'	1393	1372	2.66
14	A'	1354	1334	10.21
15	A'	1348	1328	53.79
16	A'	1319	1299	8.09
17	A'	1268	1249	3.41
18	A'	1199	1181	218.10
19	A'	1155	1138	13.48
20	A'	1097	1081	7.77
21	A'	1073	1057	12.76
22	A'	1053	1037	8.50
23	A'	897	884	1.82
24	A'	883	870	9.27
25	A'	487	480	4.19
26	A'	407	401	0.90
27	A'	299	294	0.88
28	A'	133	131	0.43
29	A"	3082	3036	14.43
30	A"	3055	3009	35.83
31	A"	3028	2983	3.74
32	A"	2905	2862	29.45
33	A"	2885	2842	89.20
34	A"	1430	1409	13.42
35	A"	1413	1392	11.21
36	A"	1254	1235	0.56
37	A"	1239	1220	3.67
38	A"	1213	1195	2.16
39	A"	1151	1133	8.15
40	A"	1125	1108	1.13
41	A"	866	853	1.73
42	A"	791	779	1.68
43	A"	742	731	2.71
44	A"	248	244	0.68
45	A"	220	217	0.02
46	A"	153	151	3.27
47	A"	97	96	1.64
48	A"	68	67	0.18

Unscaled Zero Point Vibrational Energy (zpe) 35192.4 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 34664.5 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 LSDA/6-31+G**

A	B	C
0.52999	0.04301	0.04135

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.433	-2.647	0.000
H2	-2.467	-3.030	0.000
H3	-0.916	-3.037	0.892
H4	-0.916	-3.037	-0.892
C5	-1.422	-1.147	0.000
H6	-1.954	-0.746	-0.894
H7	-1.954	-0.746	0.894
O8	-0.093	-0.702	0.000
C9	0.000	0.693	0.000
H10	-0.519	1.114	-0.895
H11	-0.519	1.114	0.895
C12	1.446	1.103	0.000
H13	1.936	0.657	0.885
H14	1.936	0.657	-0.885
C15	1.605	2.606	0.000
H16	1.135	3.061	-0.890
H17	1.135	3.061	0.890
H18	2.667	2.902	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		1.1023	1.1025	1.1025	1.4999	2.1646	2.1646	2.3615	3.6346	3.9727	3.9727	4.7271	4.8005	4.8005	6.0682	6.3219	6.3219	6.8993
H2	1.1023		1.7887	1.7887	2.1531	2.5058	2.5058	3.3243	4.4659	4.6653	4.6653	5.6906	5.8097	5.8097	6.9528	7.1316	7.1316	7.8447
H3	1.1025	1.7887		1.7849	2.1504	3.0853	2.5152	2.6316	3.9436	4.5373	4.1703	4.8491	4.6667	4.9938	6.2450	6.6763	6.4340	6.9937
H4	1.1025	1.7887	1.7849		2.1504	2.5152	3.0853	2.6316	3.9436	4.1703	4.5373	4.8491	4.9938	4.6667	6.2450	6.4340	6.6763	6.9937
C5	1.4999	2.1531	2.1504	2.1504		1.1153	1.1153	1.4015	2.3256	2.5941	2.5941	3.6448	3.9128	3.9128	4.8217	5.0037	5.0037	5.7544
H6	2.1646	2.5058	3.0853	2.5152	1.1153		1.7889	2.0652	2.5861	2.3488	2.9529	3.9716	4.5014	4.1346	4.9700	4.9022	5.2169	5.9545
H7	2.1646	2.5058	2.5152	3.0853	1.1153	1.7889		2.0652	2.5861	2.9529	2.3488	3.9716	4.1346	4.5014	4.9700	5.2169	4.9022	5.9545
O8	2.3615	3.3243	2.6316	2.6316	1.4015	2.0652	2.0652		1.3989	2.0698	2.0698	2.3718	2.5972	2.5972	3.7188	4.0576	4.0576	4.5397
C9	3.6346	4.4659	3.9436	3.9436	2.3256	2.5861	2.5861	1.3989		1.1173	1.1173	1.5027	2.1290	2.1290	2.4971	2.7724	2.7724	3.4628
H10	3.9727	4.6653	4.5373	4.1703	2.5941	2.3488	2.9529	2.0698	1.1173		1.7904	2.1596	3.0672	2.4975	2.7461	2.5547	3.1166	3.7615
H11	3.9727	4.6653	4.1703	4.5373	2.5941	2.9529	2.3488	2.0698	1.1173	1.7904		2.1596	2.4975	3.0672	2.7461	3.1166	2.5547	3.7615
C12	4.7271	5.6906	4.8491	4.8491	3.6448	3.9716	3.9716	2.3718	1.5027	2.1596	2.1596		1.1057	1.1057	1.5119	2.1737	2.1737	2.1747
H13	4.8005	5.8097	4.6667	4.9938	3.9128	4.5014	4.1346	2.5972	2.1290	3.0672	2.4975	1.1057		1.7705	2.1664	3.0944	2.5345	2.5222
H14	4.8005	5.8097	4.9938	4.6667	3.9128	4.1346	4.5014	2.5972	2.1290	2.4975	3.0672	1.1057	1.7705		2.1664	2.5345	3.0944	2.5222
C15	6.0682	6.9528	6.2450	6.2450	4.8217	4.9700	4.9700	3.7188	2.4971	2.7461	2.7461	1.5119	2.1664	2.1664		1.1047	1.1047	1.1019
H16	6.3219	7.1316	6.6763	6.4340	5.0037	4.9022	5.2169	4.0576	2.7724	2.5547	3.1166	2.1737	3.0944	2.5345	1.1047		1.7798	1.7786
H17	6.3219	7.1316	6.4340	6.6763	5.0037	5.2169	4.9022	4.0576	2.7724	3.1166	2.5547	2.1737	2.5345	3.0944	1.1047	1.7798		1.7786
H18	6.8993	7.8447	6.9937	6.9937	5.7544	5.9545	5.9545	4.5397	3.4628	3.7615	3.7615	2.1747	2.5222	2.5222	1.1019	1.7786	1.7786

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	110.871	C1	C5	H7	110.871
C1	C5	O8	108.919	H2	C1	H3	108.447
H2	C1	H4	108.447	H2	C1	C5	110.742
H3	C1	H4	108.093	H3	C1	C5	110.515
H4	C1	C5	110.515	C5	O8	C9	112.296
H6	C5	H7	106.631	H6	C5	O8	109.764
H7	C5	O8	109.764	O8	C9	H10	110.190
O8	C9	H11	110.190	O8	C9	C12	109.604
C9	C12	H13	108.450	C9	C12	H14	108.450
C9	C12	C15	111.854	H10	C9	H11	106.494
H10	C9	C12	110.162	H11	C9	C12	110.162
C12	C15	H16	111.395	C12	C15	H17	111.395
C12	C15	H18	111.653	H13	C12	H14	106.375
H13	C12	C15	110.759	H14	C12	C15	110.759
H16	C15	H17	107.328	H16	C15	H18	107.419
H17	C15	H18	107.419

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.731
2	H	0.182
3	H	0.201
4	H	0.201
5	C	0.048
6	H	0.154
7	H	0.154
8	O	-0.285
9	C	-0.305
10	H	0.151
11	H	0.151
12	C	-0.218
13	H	0.194
14	H	0.194
15	C	-0.646
16	H	0.184
17	H	0.184
18	H	0.189

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

	x	y	z	Total
	-0.760	0.636	0.000	0.991
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.918	2.356	0.000
y	2.356	-39.976	0.000
z	0.000	0.000	-40.287

Traceless
	x	y	z
x	1.214	2.356	0.000
y	2.356	-0.374	0.000
z	0.000	0.000	-0.840

Polar
3z²-r²	-1.680
x²-y²	1.058
xy	2.356
xz	0.000
yz	0.000

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

	x	y	z
x	10.396	1.196	0.000
y	1.196	11.509	0.000
z	0.000	0.000	9.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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