CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-51.347284
Energy at 298.15K	-51.360488
Nuclear repulsion energy	143.875792

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3033	41.86
2	A'	3154	3019	45.04
3	A'	3091	2959	28.68
4	A'	3085	2953	22.18
5	A'	3069	2938	36.84
6	A'	3001	2873	118.79
7	A'	2986	2858	32.94
8	A'	1530	1464	2.43
9	A'	1510	1445	7.65
10	A'	1501	1436	6.48
11	A'	1491	1427	2.68
12	A'	1484	1421	0.65
13	A'	1453	1391	1.91
14	A'	1414	1353	28.73
15	A'	1404	1344	31.15
16	A'	1374	1315	14.76
17	A'	1312	1256	9.87
18	A'	1199	1148	196.02
19	A'	1173	1123	23.19
20	A'	1112	1065	7.86
21	A'	1078	1032	7.15
22	A'	1053	1008	7.38
23	A'	907	868	3.18
24	A'	900	862	6.48
25	A'	479	458	4.02
26	A'	401	384	1.04
27	A'	292	280	0.78
28	A'	133	128	0.50
29	A"	3175	3039	41.84
30	A"	3157	3022	89.79
31	A"	3133	2999	0.03
32	A"	3034	2904	54.70
33	A"	3023	2893	91.71
34	A"	1492	1429	9.47
35	A"	1475	1412	6.46
36	A"	1302	1246	0.34
37	A"	1287	1232	1.53
38	A"	1257	1204	1.95
39	A"	1177	1127	6.74
40	A"	1153	1103	0.55
41	A"	885	847	1.25
42	A"	800	766	2.46
43	A"	740	708	3.78
44	A"	251	240	1.05
45	A"	219	210	0.03
46	A"	154	148	4.09
47	A"	97	93	1.69
48	A"	69	66	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36316.0 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 34761.7 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 B1B95/CEP-31G*

A	B	C
0.51997	0.04191	0.04027

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.484	-2.668	0.000
H2	-2.523	-3.036	0.000
H3	-0.971	-3.058	0.893
H4	-0.971	-3.058	-0.893
C5	-1.458	-1.136	0.000
H6	-1.986	-0.740	-0.893
H7	-1.986	-0.740	0.893
O8	-0.108	-0.708	0.000
C9	0.000	0.704	0.000
H10	-0.507	1.129	-0.893
H11	-0.507	1.129	0.893
C12	1.482	1.093	0.000
H13	1.962	0.647	0.886
H14	1.962	0.647	-0.886
C15	1.667	2.621	0.000
H16	1.205	3.081	-0.890
H17	1.205	3.081	0.890
H18	2.735	2.892	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	1.1011	1.1011	1.5317	2.1834	2.1834	2.3947	3.6835	4.0213	4.0213	4.7894	4.8629	4.8629	6.1562	6.4088	6.4088	6.9786
H2	1.1023		1.7903	1.7903	2.1780	2.5220	2.5220	3.3546	4.5113	4.7134	4.7134	5.7521	5.8708	5.8708	7.0398	7.2189	7.2189	7.9233
H3	1.1011	1.7903		1.7855	2.1745	3.0976	2.5311	2.6583	3.9865	4.5763	4.2133	4.9038	4.7260	5.0495	6.3254	6.7533	6.5137	7.0660
H4	1.1011	1.7903	1.7855		2.1745	2.5311	3.0976	2.6583	3.9865	4.2133	4.5763	4.9038	5.0495	4.7260	6.3254	6.5137	6.7533	7.0660
C5	1.5317	2.1780	2.1745	2.1745		1.1106	1.1106	1.4166	2.3476	2.6146	2.6146	3.6894	3.9576	3.9576	4.8871	5.0668	5.0668	5.8139
H6	2.1834	2.5220	3.0976	2.5311	1.1106		1.7861	2.0799	2.6123	2.3835	2.9786	4.0223	4.5468	4.1845	5.0433	4.9781	5.2878	6.0221
H7	2.1834	2.5220	2.5311	3.0976	1.1106	1.7861		2.0799	2.6123	2.9786	2.3835	4.0223	4.1845	4.5468	5.0433	5.2878	4.9781	6.0221
O8	2.3947	3.3546	2.6583	2.6583	1.4166	2.0799	2.0799		1.4157	2.0815	2.0815	2.4020	2.6278	2.6278	3.7725	4.1076	4.1076	4.5864
C9	3.6835	4.5113	3.9865	3.9865	2.3476	2.6123	2.6123	1.4157		1.1116	1.1116	1.5319	2.1535	2.1535	2.5407	2.8102	2.8102	3.5021
H10	4.0213	4.7134	4.5763	4.2133	2.6146	2.3835	2.9786	2.0815	1.1116		1.7865	2.1798	3.0808	2.5153	2.7834	2.5961	3.1497	3.7959
H11	4.0213	4.7134	4.2133	4.5763	2.6146	2.9786	2.3835	2.0815	1.1116	1.7865		2.1798	2.5153	3.0808	2.7834	3.1497	2.5961	3.7959
C12	4.7894	5.7521	4.9038	4.9038	3.6894	4.0223	4.0223	2.4020	1.5319	2.1798	2.1798		1.1019	1.1019	1.5391	2.1954	2.1954	2.1918
H13	4.8629	5.8708	4.7260	5.0495	3.9576	4.5468	4.1845	2.6278	2.1535	3.0808	2.5153	1.1019		1.7713	2.1834	3.1063	2.5486	2.5333
H14	4.8629	5.8708	5.0495	4.7260	3.9576	4.1845	4.5468	2.6278	2.1535	2.5153	3.0808	1.1019	1.7713		2.1834	2.5486	3.1063	2.5333
C15	6.1562	7.0398	6.3254	6.3254	4.8871	5.0433	5.0433	3.7725	2.5407	2.7834	2.7834	1.5391	2.1834	2.1834		1.1032	1.1032	1.1014
H16	6.4088	7.2189	6.7533	6.5137	5.0668	4.9781	5.2878	4.1076	2.8102	2.5961	3.1497	2.1954	3.1063	2.5486	1.1032		1.7804	1.7796
H17	6.4088	7.2189	6.5137	6.7533	5.0668	5.2878	4.9781	4.1076	2.8102	3.1497	2.5961	2.1954	2.5486	3.1063	1.1032	1.7804		1.7796
H18	6.9786	7.9233	7.0660	7.0660	5.8139	6.0221	6.0221	4.5864	3.5021	3.7959	3.7959	2.1918	2.5333	2.5333	1.1014	1.7796	1.7796

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	110.434	C1	C5	H7	110.434
C1	C5	O8	108.566	H2	C1	H3	108.681
H2	C1	H4	108.681	H2	C1	C5	110.499
H3	C1	H4	108.340	H3	C1	C5	110.291
H4	C1	C5	110.291	C5	O8	C9	111.964
H6	C5	H7	107.046	H6	C5	O8	110.181
H7	C5	O8	110.181	O8	C9	H10	110.313
O8	C9	H11	110.313	O8	C9	C12	109.092
C9	C12	H13	108.598	C9	C12	H14	108.598
C9	C12	C15	111.652	H10	C9	H11	106.945
H10	C9	C12	110.081	H11	C9	C12	110.081
C12	C15	H16	111.312	C12	C15	H17	111.312
C12	C15	H18	111.137	H13	C12	H14	106.975
H13	C12	C15	110.437	H14	C12	C15	110.437
H16	C15	H17	107.595	H16	C15	H18	107.649
H17	C15	H18	107.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	H	0.132
3	H	0.142
4	H	0.142
5	C	-0.264
6	H	0.110
7	H	0.110
8	O	-0.177
9	C	-0.367
10	H	0.105
11	H	0.105
12	C	0.005
13	H	0.126
14	H	0.126
15	C	-0.481
16	H	0.131
17	H	0.131
18	H	0.178

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

	x	y	z	Total
	-0.955	0.768	0.000	1.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.956	1.778	0.000
y	1.778	-38.831	0.000
z	0.000	0.000	-38.096

Traceless
	x	y	z
x	1.507	1.778	0.000
y	1.778	-1.305	0.000
z	0.000	0.000	-0.202

Polar
3z²-r²	-0.404
x²-y²	1.874
xy	1.778
xz	0.000
yz	0.000

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

	x	y	z
x	8.511	1.358	0.000
y	1.358	9.747	0.000
z	0.000	0.000	7.200

<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: B1B95/CEP-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: B1B95/CEP-31G*

States and conformations

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