CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-271.524381
Energy at 298.15K	-271.537614
Nuclear repulsion energy	251.862121

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3039	12.16
2	A'	3084	3026	16.97
3	A'	3001	2945	11.21
4	A'	2993	2937	27.34
5	A'	2983	2927	11.55
6	A'	2873	2820	75.16
7	A'	2852	2798	34.30
8	A'	1487	1459	3.08
9	A'	1462	1435	8.76
10	A'	1451	1424	6.21
11	A'	1446	1419	1.60
12	A'	1436	1409	1.60
13	A'	1406	1380	2.91
14	A'	1364	1338	16.72
15	A'	1356	1331	47.22
16	A'	1327	1302	12.79
17	A'	1273	1249	7.04
18	A'	1213	1191	208.32
19	A'	1165	1143	13.57
20	A'	1102	1081	7.36
21	A'	1077	1057	9.83
22	A'	1060	1040	6.76
23	A'	902	885	1.41
24	A'	888	871	8.84
25	A'	486	477	4.36
26	A'	409	401	0.91
27	A'	298	293	0.69
28	A'	133	130	0.35
29	A"	3092	3034	13.35
30	A"	3064	3007	32.17
31	A"	3035	2979	4.57
32	A"	2897	2843	33.94
33	A"	2877	2823	88.70
34	A"	1440	1413	10.51
35	A"	1424	1397	7.96
36	A"	1259	1235	0.17
37	A"	1245	1221	2.57
38	A"	1220	1197	2.41
39	A"	1165	1143	6.77
40	A"	1136	1115	1.11
41	A"	870	853	1.65
42	A"	795	780	2.16
43	A"	747	733	3.61
44	A"	253	249	0.73
45	A"	225	221	0.01
46	A"	158	155	2.52
47	A"	101	99	1.08
48	A"	69	68	0.21

Unscaled Zero Point Vibrational Energy (zpe) 35347.1 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34686.1 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/6-31G**

A	B	C
0.52990	0.04322	0.04153

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	-2.633	0.000
H2	-2.476	-3.015	0.000
H3	-0.926	-3.024	0.891
H4	-0.926	-3.024	-0.891
C5	-1.424	-1.134	0.000
H6	-1.961	-0.731	-0.892
H7	-1.961	-0.731	0.892
O8	-0.096	-0.701	0.000
C9	0.000	0.691	0.000
H10	-0.518	1.121	-0.892
H11	-0.518	1.121	0.892
C12	1.448	1.091	0.000
H13	1.934	0.639	0.884
H14	1.934	0.639	-0.884
C15	1.619	2.591	0.000
H16	1.151	3.049	-0.889
H17	1.151	3.049	0.889
H18	2.681	2.881	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		1.1013	1.1016	1.1016	1.4996	2.1642	2.1642	2.3555	3.6238	3.9683	3.9683	4.7146	4.7847	4.7847	6.0557	6.3090	6.3090	6.8861
H2	1.1013		1.7878	1.7878	2.1548	2.5054	2.5054	3.3194	4.4566	4.6620	4.6620	5.6792	5.7947	5.7947	6.9424	7.1210	7.1210	7.8332
H3	1.1016	1.7878		1.7824	2.1481	3.0835	2.5158	2.6227	3.9306	4.5307	4.1648	4.8333	4.6472	4.9747	6.2290	6.6601	6.4179	6.9768
H4	1.1016	1.7878	1.7824		2.1481	2.5158	3.0835	2.6227	3.9306	4.1648	4.5307	4.8333	4.9747	4.6472	6.2290	6.4179	6.6601	6.9768
C5	1.4996	2.1548	2.1481	2.1481		1.1161	1.1161	1.3974	2.3148	2.5889	2.5889	3.6333	3.8991	3.8991	4.8104	4.9916	4.9916	5.7427
H6	2.1642	2.5054	3.0835	2.5158	1.1161		1.7833	2.0677	2.5810	2.3476	2.9486	3.9668	4.4944	4.1288	4.9647	4.8957	5.2094	5.9493
H7	2.1642	2.5054	2.5158	3.0835	1.1161	1.7833		2.0677	2.5810	2.9486	2.3476	3.9668	4.1288	4.4944	4.9647	5.2094	4.8957	5.9493
O8	2.3555	3.3194	2.6227	2.6227	1.3974	2.0677	2.0677		1.3951	2.0724	2.0724	2.3652	2.5878	2.5878	3.7121	4.0503	4.0503	4.5326
C9	3.6238	4.4566	3.9306	3.9306	2.3148	2.5810	2.5810	1.3951		1.1180	1.1180	1.5023	2.1268	2.1268	2.4967	2.7703	2.7703	3.4624
H10	3.9683	4.6620	4.5307	4.1648	2.5889	2.3476	2.9486	2.0724	1.1180		1.7848	2.1594	3.0658	2.4987	2.7433	2.5497	3.1102	3.7592
H11	3.9683	4.6620	4.1648	4.5307	2.5889	2.9486	2.3476	2.0724	1.1180	1.7848		2.1594	2.4987	3.0658	2.7433	3.1102	2.5497	3.7592
C12	4.7146	5.6792	4.8333	4.8333	3.6333	3.9668	3.9668	2.3652	1.5023	2.1594	2.1594		1.1051	1.1051	1.5100	2.1706	2.1706	2.1740
H13	4.7847	5.7947	4.6472	4.9747	3.8991	4.4944	4.1288	2.5878	2.1268	3.0658	2.4987	1.1051		1.7680	2.1656	3.0921	2.5335	2.5231
H14	4.7847	5.7947	4.9747	4.6472	3.8991	4.1288	4.4944	2.5878	2.1268	2.4987	3.0658	1.1051	1.7680		2.1656	2.5335	3.0921	2.5231
C15	6.0557	6.9424	6.2290	6.2290	4.8104	4.9647	4.9647	3.7121	2.4967	2.7433	2.7433	1.5100	2.1656	2.1656		1.1040	1.1040	1.1011
H16	6.3090	7.1210	6.6601	6.4179	4.9916	4.8957	5.2094	4.0503	2.7703	2.5497	3.1102	2.1706	3.0921	2.5335	1.1040		1.7774	1.7781
H17	6.3090	7.1210	6.4179	6.6601	4.9916	5.2094	4.8957	4.0503	2.7703	3.1102	2.5497	2.1706	2.5335	3.0921	1.1040	1.7774		1.7781
H18	6.8861	7.8332	6.9768	6.9768	5.7427	5.9493	5.9493	4.5326	3.4624	3.7592	3.7592	2.1740	2.5231	2.5231	1.1011	1.7781	1.7781

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	110.813	C1	C5	H7	110.813
C1	C5	O8	108.746	H2	C1	H3	108.500
H2	C1	H4	108.500	H2	C1	C5	110.961
H3	C1	H4	107.992	H3	C1	C5	110.401
H4	C1	C5	110.401	C5	O8	C9	111.980
H6	C5	H7	106.058	H6	C5	O8	110.199
H7	C5	O8	110.199	O8	C9	H10	110.620
O8	C9	H11	110.620	O8	C9	C12	109.383
C9	C12	H13	108.349	C9	C12	H14	108.349
C9	C12	C15	111.958	H10	C9	H11	105.918
H10	C9	C12	110.130	H11	C9	C12	110.130
C12	C15	H16	111.331	C12	C15	H17	111.331
C12	C15	H18	111.774	H13	C12	H14	106.244
H13	C12	C15	110.864	H14	C12	C15	110.864
H16	C15	H17	107.218	H16	C15	H18	107.477
H17	C15	H18	107.477

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.448
2	H	0.139
3	H	0.155
4	H	0.155
5	C	-0.018
6	H	0.108
7	H	0.108
8	O	-0.405
9	C	-0.000
10	H	0.100
11	H	0.100
12	C	-0.274
13	H	0.144
14	H	0.144
15	C	-0.433
16	H	0.140
17	H	0.140
18	H	0.144

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

	x	y	z	Total
	-0.630	0.528	0.000	0.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.979	1.946	0.000
y	1.946	-38.703	0.000
z	0.000	0.000	-39.406

Traceless
	x	y	z
x	1.075	1.946	0.000
y	1.946	-0.010	0.000
z	0.000	0.000	-1.065

Polar
3z²-r²	-2.130
x²-y²	0.724
xy	1.946
xz	0.000
yz	0.000

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

	x	y	z
x	9.294	1.346	0.000
y	1.346	10.233	0.000
z	0.000	0.000	8.115

<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/6-31G**

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: LSDA/6-31G**

States and conformations

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