CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-270.037890
Energy at 298.15K	-270.051160
Nuclear repulsion energy	249.669974

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3037	11.27
2	A'	3073	3018	15.89
3	A'	3004	2950	9.42
4	A'	3003	2949	14.25
5	A'	2980	2926	13.98
6	A'	2884	2832	59.33
7	A'	2863	2812	31.29
8	A'	1536	1509	3.77
9	A'	1516	1488	7.53
10	A'	1506	1479	16.75
11	A'	1503	1476	1.36
12	A'	1492	1465	5.51
13	A'	1413	1388	1.02
14	A'	1397	1372	29.83
15	A'	1392	1367	15.58
16	A'	1341	1317	31.11
17	A'	1300	1277	4.62
18	A'	1163	1142	25.34
19	A'	1146	1125	165.16
20	A'	1107	1087	11.68
21	A'	1067	1048	0.94
22	A'	1030	1012	8.44
23	A'	916	900	6.72
24	A'	878	862	9.57
25	A'	476	467	7.00
26	A'	400	393	1.61
27	A'	295	290	1.45
28	A'	131	129	0.47
29	A"	3090	3034	12.23
30	A"	3065	3010	31.33
31	A"	3037	2983	0.08
32	A"	2906	2854	39.93
33	A"	2888	2836	74.40
34	A"	1503	1476	15.41
35	A"	1481	1454	11.06
36	A"	1300	1277	0.03
37	A"	1270	1248	0.04
38	A"	1241	1218	0.92
39	A"	1180	1158	6.61
40	A"	1145	1125	1.81
41	A"	912	896	1.85
42	A"	841	825	3.96
43	A"	782	767	6.63
44	A"	252	248	0.19
45	A"	235	231	0.72
46	A"	157	154	3.11
47	A"	101	99	1.40
48	A"	65	64	0.71

Unscaled Zero Point Vibrational Energy (zpe) 35678.4 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 35036.2 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 LSDA/3-21G*

A	B	C
0.51188	0.04271	0.04096

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.056	2.825	0.000
H2	2.009	3.380	0.000
H3	0.473	3.103	0.893
H4	0.473	3.103	-0.893
C5	1.295	1.335	0.000
H6	1.884	1.027	-0.896
H7	1.884	1.027	0.896
O8	0.000	0.712	0.000
C9	0.107	-0.717	0.000
H10	0.664	-1.083	-0.897
H11	0.664	-1.083	0.897
C12	-1.295	-1.279	0.000
H13	-1.822	-0.889	0.890
H14	-1.822	-0.889	-0.890
C15	-1.270	-2.798	0.000
H16	-0.741	-3.179	-0.894
H17	-0.741	-3.179	0.894
H18	-2.289	-3.222	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		1.1026	1.1027	1.1027	1.5088	2.1720	2.1720	2.3620	3.6669	4.0285	4.0285	4.7295	4.7817	4.7817	6.0851	6.3304	6.3304	6.9098
H2	1.1026		1.7980	1.7980	2.1664	2.5209	2.5209	3.3399	4.5172	4.7470	4.7470	5.7117	5.8042	5.8042	6.9946	7.1683	7.1683	7.8773
H3	1.1027	1.7980		1.7866	2.1452	3.0824	2.5100	2.5963	3.9408	4.5573	4.1911	4.8094	4.6048	4.9381	6.2183	6.6436	6.3988	6.9593
H4	1.1027	1.7980	1.7866		2.1452	2.5100	3.0824	2.5963	3.9408	4.1911	4.5573	4.8094	4.9381	4.6048	6.2183	6.3988	6.6436	6.9593
C5	1.5088	2.1664	2.1452	2.1452		1.1151	1.1151	1.4371	2.3710	2.6549	2.6549	3.6797	3.9307	3.9307	4.8643	5.0318	5.0318	5.7969
H6	2.1720	2.5209	3.0824	2.5100	1.1151		1.7918	2.1095	2.6459	2.4373	3.0255	4.0280	4.5376	4.1713	5.0380	4.9580	5.2710	6.0218
H7	2.1720	2.5209	2.5100	3.0824	1.1151	1.7918		2.1095	2.6459	3.0255	2.4373	4.0280	4.1713	4.5376	5.0380	5.2710	4.9580	6.0218
O8	2.3620	3.3399	2.5963	2.5963	1.4371	2.1095	2.1095		1.4334	2.1138	2.1138	2.3751	2.5832	2.5832	3.7330	4.0606	4.0606	4.5510
C9	3.6669	4.5172	3.9408	3.9408	2.3710	2.6459	2.6459	1.4334		1.1172	1.1172	1.5107	2.1315	2.1315	2.4955	2.7529	2.7529	3.4659
H10	4.0285	4.7470	4.5573	4.1911	2.6549	2.4373	3.0255	2.1138	1.1172		1.7933	2.1637	3.0677	2.4936	2.7362	2.5234	3.0939	3.7545
H11	4.0285	4.7470	4.1911	4.5573	2.6549	3.0255	2.4373	2.1138	1.1172	1.7933		2.1637	2.4936	3.0677	2.7362	3.0939	2.5234	3.7545
C12	4.7295	5.7117	4.8094	4.8094	3.6797	4.0280	4.0280	2.3751	1.5107	2.1637	2.1637		1.1055	1.1055	1.5196	2.1716	2.1716	2.1820
H13	4.7817	5.8042	4.6048	4.9381	3.9307	4.5376	4.1713	2.5832	2.1315	3.0677	2.4936	1.1055		1.7803	2.1779	3.0976	2.5325	2.5403
H14	4.7817	5.8042	4.9381	4.6048	3.9307	4.1713	4.5376	2.5832	2.1315	2.4936	3.0677	1.1055	1.7803		2.1779	2.5325	3.0976	2.5403
C15	6.0851	6.9946	6.2183	6.2183	4.8643	5.0380	5.0380	3.7330	2.4955	2.7362	2.7362	1.5196	2.1779	2.1779		1.1059	1.1059	1.1031
H16	6.3304	7.1683	6.6436	6.3988	5.0318	4.9580	5.2710	4.0606	2.7529	2.5234	3.0939	2.1716	3.0976	2.5325	1.1059		1.7870	1.7874
H17	6.3304	7.1683	6.3988	6.6436	5.0318	5.2710	4.9580	4.0606	2.7529	3.0939	2.5234	2.1716	2.5325	3.0976	1.1059	1.7870		1.7874
H18	6.9098	7.8773	6.9593	6.9593	5.7969	6.0218	6.0218	4.5510	3.4659	3.7545	3.7545	2.1820	2.5403	2.5403	1.1031	1.7874	1.7874

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	110.845	C1	C5	H7	110.845
C1	C5	O8	106.578	H2	C1	H3	109.232
H2	C1	H4	109.232	H2	C1	C5	111.156
H3	C1	H4	108.219	H3	C1	C5	109.474
H4	C1	C5	109.474	C5	O8	C9	111.382
H6	C5	H7	106.909	H6	C5	O8	110.858
H7	C5	O8	110.858	O8	C9	H10	111.345
O8	C9	H11	111.345	O8	C9	C12	107.525
C9	C12	H13	108.121	C9	C12	H14	108.121
C9	C12	C15	110.876	H10	C9	H11	106.761
H10	C9	C12	109.940	H11	C9	C12	109.940
C12	C15	H16	110.619	C12	C15	H17	110.619
C12	C15	H18	111.621	H13	C12	H14	107.269
H13	C12	C15	111.152	H14	C12	C15	111.152
H16	C15	H17	107.794	H16	C15	H18	108.025
H17	C15	H18	108.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.651
2	H	0.210
3	H	0.231
4	H	0.231
5	C	-0.190
6	H	0.192
7	H	0.192
8	O	-0.432
9	C	-0.158
10	H	0.185
11	H	0.185
12	C	-0.458
13	H	0.228
14	H	0.228
15	C	-0.637
16	H	0.212
17	H	0.212
18	H	0.221

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

	x	y	z	Total
	0.890	-0.537	0.000	1.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.277	2.006	0.000
y	2.006	-38.139	0.000
z	0.000	0.000	-39.452

Traceless
	x	y	z
x	0.519	2.006	0.000
y	2.006	0.725	0.000
z	0.000	0.000	-1.244

Polar
3z²-r²	-2.488
x²-y²	-0.138
xy	2.006
xz	0.000
yz	0.000

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

	x	y	z
x	8.310	1.189	0.000
y	1.189	9.904	0.000
z	0.000	0.000	7.484

<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/3-21G*

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/3-21G*

States and conformations

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