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	-271.430961
Energy at 298.15K	-271.444253
Nuclear repulsion energy	249.663502

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'	3098	3035	16.42
2	A'	3084	3021	22.69
3	A'	3001	2940	12.93
4	A'	2994	2933	23.58
5	A'	2978	2918	20.94
6	A'	2888	2829	71.50
7	A'	2869	2810	37.11
8	A'	1516	1485	4.61
9	A'	1498	1468	7.35
10	A'	1487	1457	10.18
11	A'	1483	1453	3.16
12	A'	1478	1448	7.32
13	A'	1418	1389	2.41
14	A'	1398	1370	27.42
15	A'	1392	1364	14.10
16	A'	1356	1328	25.54
17	A'	1305	1279	4.02
18	A'	1174	1150	15.41
19	A'	1150	1127	176.21
20	A'	1126	1103	8.38
21	A'	1091	1069	2.28
22	A'	1050	1028	15.61
23	A'	922	903	4.45
24	A'	879	861	10.97
25	A'	485	475	5.95
26	A'	404	395	1.22
27	A'	301	294	1.11
28	A'	134	132	0.58
29	A"	3099	3036	17.41
30	A"	3067	3004	45.20
31	A"	3037	2975	2.07
32	A"	2919	2859	42.09
33	A"	2901	2842	85.52
34	A"	1482	1452	14.37
35	A"	1461	1431	11.27
36	A"	1282	1256	0.00
37	A"	1261	1236	0.33
38	A"	1234	1209	1.45
39	A"	1180	1156	9.20
40	A"	1150	1127	1.41
41	A"	900	882	1.82
42	A"	827	810	3.41
43	A"	777	761	5.18
44	A"	248	243	0.63
45	A"	238	234	0.31
46	A"	153	150	4.10
47	A"	100	98	1.77
48	A"	69	67	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35670.9 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 34946.8 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 LSDA/6-31G

A	B	C
0.51982	0.04243	0.04075

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	1.022	2.845	0.000
H2	1.972	3.407	0.000
H3	0.442	3.135	0.892
H4	0.442	3.135	-0.892
C5	1.271	1.365	0.000
H6	1.861	1.056	-0.895
H7	1.861	1.056	0.895
O8	0.000	0.707	0.000
C9	0.111	-0.717	0.000
H10	0.683	-1.063	-0.896
H11	0.683	-1.063	0.896
C12	-1.273	-1.306	0.000
H13	-1.815	-0.923	0.886
H14	-1.815	-0.923	-0.886
C15	-1.238	-2.821	0.000
H16	-0.710	-3.209	-0.891
H17	-0.710	-3.209	0.891
H18	-2.253	-3.253	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		1.1033	1.1030	1.1030	1.5008	2.1696	2.1696	2.3700	3.6766	4.0240	4.0240	4.7436	4.7995	4.7995	6.1008	6.3602	6.3602	6.9222
H2	1.1033		1.7921	1.7921	2.1582	2.5178	2.5178	3.3430	4.5235	4.7371	4.7371	5.7217	5.8199	5.8199	7.0064	7.1941	7.1941	7.8867
H3	1.1030	1.7921		1.7844	2.1481	3.0870	2.5172	2.6240	3.9673	4.5690	4.2047	4.8433	4.6433	4.9721	6.2524	6.6898	6.4477	6.9901
H4	1.1030	1.7921	1.7844		2.1481	2.5172	3.0870	2.6240	3.9673	4.2047	4.5690	4.8433	4.9721	4.6433	6.2524	6.4477	6.6898	6.9901
C5	1.5008	2.1582	2.1481	2.1481		1.1156	1.1156	1.4313	2.3832	2.6542	2.6542	3.6889	3.9426	3.9426	4.8809	5.0641	5.0641	5.8093
H6	2.1696	2.5178	3.0870	2.5172	1.1156		1.7897	2.0938	2.6461	2.4241	3.0136	4.0248	4.5383	4.1744	5.0432	4.9797	5.2904	6.0239
H7	2.1696	2.5178	2.5172	3.0870	1.1156	1.7897		2.0938	2.6461	3.0136	2.4241	4.0248	4.1744	4.5383	5.0432	5.2904	4.9797	6.0239
O8	2.3700	3.3430	2.6240	2.6240	1.4313	2.0938	2.0938		1.4281	2.0979	2.0979	2.3819	2.5954	2.5954	3.7393	4.0787	4.0787	4.5561
C9	3.6766	4.5235	3.9673	3.9673	2.3832	2.6461	2.6461	1.4281		1.1174	1.1174	1.5047	2.1302	2.1302	2.5001	2.7716	2.7716	3.4675
H10	4.0240	4.7371	4.5690	4.2047	2.6542	2.4241	3.0136	2.0979	1.1174		1.7913	2.1648	3.0710	2.5015	2.7538	2.5585	3.1208	3.7706
H11	4.0240	4.7371	4.2047	4.5690	2.6542	3.0136	2.4241	2.0979	1.1174	1.7913		2.1648	2.5015	3.0710	2.7538	3.1208	2.5585	3.7706
C12	4.7436	5.7217	4.8433	4.8433	3.6889	4.0248	4.0248	2.3819	1.5047	2.1648	2.1648		1.1067	1.1067	1.5157	2.1757	2.1757	2.1797
H13	4.7995	5.8199	4.6433	4.9721	3.9426	4.5383	4.1744	2.5954	2.1302	3.0710	2.5015	1.1067		1.7717	2.1726	3.0991	2.5389	2.5307
H14	4.7995	5.8199	4.9721	4.6433	3.9426	4.1744	4.5383	2.5954	2.1302	2.5015	3.0710	1.1067	1.7717		2.1726	2.5389	3.0991	2.5307
C15	6.1008	7.0064	6.2524	6.2524	4.8809	5.0432	5.0432	3.7393	2.5001	2.7538	2.7538	1.5157	2.1726	2.1726		1.1062	1.1062	1.1031
H16	6.3602	7.1941	6.6898	6.4477	5.0641	4.9797	5.2904	4.0787	2.7716	2.5585	3.1208	2.1757	3.0991	2.5389	1.1062		1.7827	1.7825
H17	6.3602	7.1941	6.4477	6.6898	5.0641	5.2904	4.9797	4.0787	2.7716	3.1208	2.5585	2.1757	2.5389	3.0991	1.1062	1.7827		1.7825
H18	6.9222	7.8867	6.9901	6.9901	5.8093	6.0239	6.0239	4.5561	3.4675	3.7706	3.7706	2.1797	2.5307	2.5307	1.1031	1.7825	1.7825

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	111.187	C1	C5	H7	111.187
C1	C5	O8	107.842	H2	C1	H3	108.638
H2	C1	H4	108.638	H2	C1	C5	111.026
H3	C1	H4	107.974	H3	C1	C5	110.243
H4	C1	C5	110.243	C5	O8	C9	112.913
H6	C5	H7	106.675	H6	C5	O8	109.981
H7	C5	O8	109.981	O8	C9	H10	110.417
O8	C9	H11	110.417	O8	C9	C12	108.586
C9	C12	H13	108.358	C9	C12	H14	108.358
C9	C12	C15	111.732	H10	C9	H11	106.555
H10	C9	C12	110.433	H11	C9	C12	110.433
C12	C15	H16	111.196	C12	C15	H17	111.196
C12	C15	H18	111.708	H13	C12	H14	106.347
H13	C12	C15	110.923	H14	C12	C15	110.923
H16	C15	H17	107.374	H16	C15	H18	107.578
H17	C15	H18	107.578

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.508
2	H	0.163
3	H	0.185
4	H	0.185
5	C	-0.090
6	H	0.146
7	H	0.146
8	O	-0.459
9	C	-0.078
10	H	0.140
11	H	0.140
12	C	-0.312
13	H	0.176
14	H	0.176
15	C	-0.512
16	H	0.164
17	H	0.164
18	H	0.172

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

	x	y	z	Total
	1.014	-0.591	0.000	1.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.413	2.340	0.000
y	2.340	-37.963	0.000
z	0.000	0.000	-39.604

Traceless
	x	y	z
x	0.371	2.340	0.000
y	2.340	1.045	0.000
z	0.000	0.000	-1.416

Polar
3z²-r²	-2.831
x²-y²	-0.449
xy	2.340
xz	0.000
yz	0.000

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

	x	y	z
x	8.751	1.143	0.000
y	1.143	10.360	0.000
z	0.000	0.000	7.935

<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-)