CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-272.976971
Energy at 298.15K	-272.990303
Nuclear repulsion energy	250.682008

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3000	25.09
2	A'	3109	2990	31.15
3	A'	3045	2928	20.98
4	A'	3042	2925	27.43
5	A'	3032	2915	25.57
6	A'	2960	2846	90.97
7	A'	2945	2832	24.07
8	A'	1528	1469	2.93
9	A'	1511	1453	6.14
10	A'	1500	1443	4.01
11	A'	1494	1436	1.95
12	A'	1488	1431	1.43
13	A'	1445	1390	3.52
14	A'	1408	1354	4.46
15	A'	1403	1349	26.13
16	A'	1384	1330	17.94
17	A'	1326	1275	7.77
18	A'	1181	1135	55.50
19	A'	1166	1121	191.34
20	A'	1116	1073	7.07
21	A'	1069	1028	6.51
22	A'	1040	1000	8.72
23	A'	913	878	5.43
24	A'	899	865	5.81
25	A'	491	472	3.27
26	A'	405	389	0.76
27	A'	303	291	0.58
28	A'	137	132	0.36
29	A"	3122	3002	26.77
30	A"	3101	2982	57.06
31	A"	3074	2956	3.06
32	A"	2981	2867	33.40
33	A"	2971	2857	76.64
34	A"	1495	1437	7.38
35	A"	1476	1419	6.38
36	A"	1312	1262	0.54
37	A"	1296	1247	2.26
38	A"	1264	1216	1.72
39	A"	1195	1150	6.87
40	A"	1170	1125	0.63
41	A"	901	867	1.32
42	A"	819	788	0.76
43	A"	763	733	2.00
44	A"	246	237	0.73
45	A"	231	223	0.02
46	A"	151	146	3.04
47	A"	94	90	1.18
48	A"	67	64	0.22

Unscaled Zero Point Vibrational Energy (zpe) 36093.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 34707.3 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 B3PW91/cc-pVTZ

A	B	C
0.53176	0.04241	0.04077

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.008	2.857	0.000
H2	1.958	3.393	0.000
H3	0.443	3.156	0.884
H4	0.443	3.156	-0.884
C5	1.245	1.365	0.000
H6	1.829	1.067	-0.884
H7	1.829	1.067	0.884
O8	0.000	0.705	0.000
C9	0.119	-0.699	0.000
H10	0.685	-1.032	-0.885
H11	0.685	-1.032	0.885
C12	-1.263	-1.317	0.000
H13	-1.807	-0.954	0.876
H14	-1.807	-0.954	-0.876
C15	-1.216	-2.839	0.000
H16	-0.697	-3.222	-0.882
H17	-0.697	-3.222	0.882
H18	-2.221	-3.264	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		1.0914	1.0908	1.0908	1.5106	2.1583	2.1583	2.3765	3.6648	4.0007	4.0007	4.7516	4.8180	4.8180	6.1142	6.3743	6.3743	6.9198
H2	1.0914		1.7703	1.7703	2.1503	2.4921	2.4921	3.3265	4.4865	4.6890	4.6890	5.7067	5.8177	5.8177	6.9941	7.1825	7.1825	7.8603
H3	1.0908	1.7703		1.7678	2.1522	3.0674	2.5064	2.6430	3.9676	4.5518	4.1942	4.8679	4.6853	5.0049	6.2821	6.7147	6.4785	7.0060
H4	1.0908	1.7703	1.7678		2.1522	2.5064	3.0674	2.6430	3.9676	4.1942	4.5518	4.8679	5.0049	4.6853	6.2821	6.4785	6.7147	7.0060
C5	1.5106	2.1503	2.1522	2.1522		1.1005	1.1005	1.4096	2.3509	2.6153	2.6153	3.6722	3.9321	3.9321	4.8712	5.0583	5.0583	5.7826
H6	2.1583	2.4921	3.0674	2.5064	1.1005		1.7687	2.0637	2.6124	2.3905	2.9738	4.0034	4.5171	4.1599	5.0310	4.9774	5.2814	5.9950
H7	2.1583	2.4921	2.5064	3.0674	1.1005	1.7687		2.0637	2.6124	2.9738	2.3905	4.0034	4.1599	4.5171	5.0310	5.2814	4.9774	5.9950
O8	2.3765	3.3265	2.6430	2.6430	1.4096	2.0637	2.0637		1.4082	2.0653	2.0653	2.3837	2.6045	2.6045	3.7461	4.0840	4.0840	4.5474
C9	3.6648	4.4865	3.9676	3.9676	2.3509	2.6124	2.6124	1.4082		1.1015	1.1015	1.5141	2.1311	2.1311	2.5223	2.7944	2.7944	3.4719
H10	4.0007	4.6890	4.5518	4.1942	2.6153	2.3905	2.9738	2.0653	1.1015		1.7692	2.1581	3.0518	2.4927	2.7679	2.5894	3.1344	3.7692
H11	4.0007	4.6890	4.1942	4.5518	2.6153	2.9738	2.3905	2.0653	1.1015	1.7692		2.1581	2.4927	3.0518	2.7679	3.1344	2.5894	3.7692
C12	4.7516	5.7067	4.8679	4.8679	3.6722	4.0034	4.0034	2.3837	1.5141	2.1581	2.1581		1.0931	1.0931	1.5223	2.1740	2.1740	2.1695
H13	4.8180	5.8177	4.6853	5.0049	3.9321	4.5171	4.1599	2.6045	2.1311	3.0518	2.4927	1.0931		1.7522	2.1604	3.0765	2.5249	2.5045
H14	4.8180	5.8177	5.0049	4.6853	3.9321	4.1599	4.5171	2.6045	2.1311	2.4927	3.0518	1.0931	1.7522		2.1604	2.5249	3.0765	2.5045
C15	6.1142	6.9941	6.2821	6.2821	4.8712	5.0310	5.0310	3.7461	2.5223	2.7679	2.7679	1.5223	2.1604	2.1604		1.0928	1.0928	1.0909
H16	6.3743	7.1825	6.7147	6.4785	5.0583	4.9774	5.2814	4.0840	2.7944	2.5894	3.1344	2.1740	3.0765	2.5249	1.0928		1.7632	1.7614
H17	6.3743	7.1825	6.4785	6.7147	5.0583	5.2814	4.9774	4.0840	2.7944	3.1344	2.5894	2.1740	2.5249	3.0765	1.0928	1.7632		1.7614
H18	6.9198	7.8603	7.0060	7.0060	5.7826	5.9950	5.9950	4.5474	3.4719	3.7692	3.7692	2.1695	2.5045	2.5045	1.0909	1.7614	1.7614

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	110.509	C1	C5	H7	110.509
C1	C5	O8	108.891	H2	C1	H3	108.433
H2	C1	H4	108.433	H2	C1	C5	110.423
H3	C1	H4	108.251	H3	C1	C5	110.612
H4	C1	C5	110.612	C5	O8	C9	113.087
H6	C5	H7	106.944	H6	C5	O8	109.988
H7	C5	O8	109.988	O8	C9	H10	110.153
O8	C9	H11	110.153	O8	C9	C12	109.262
C9	C12	H13	108.570	C9	C12	H14	108.570
C9	C12	C15	112.345	H10	C9	H11	106.850
H10	C9	C12	110.200	H11	C9	C12	110.200
C12	C15	H16	111.418	C12	C15	H17	111.418
C12	C15	H18	111.167	H13	C12	H14	106.538
H13	C12	C15	110.313	H14	C12	C15	110.313
H16	C15	H17	107.564	H16	C15	H18	107.537
H17	C15	H18	107.537

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.264
2	H	0.082
3	H	0.093
4	H	0.093
5	C	0.042
6	H	0.047
7	H	0.047
8	O	-0.285
9	C	0.057
10	H	0.043
11	H	0.043
12	C	-0.152
13	H	0.088
14	H	0.088
15	C	-0.290
16	H	0.086
17	H	0.086
18	H	0.096

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

	x	y	z	Total
	0.817	-0.481	0.000	0.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.805	1.897	0.000
y	1.897	-38.980	0.000
z	0.000	0.000	-39.360

Traceless
	x	y	z
x	0.365	1.897	0.000
y	1.897	0.103	0.000
z	0.000	0.000	-0.468

Polar
3z²-r²	-0.935
x²-y²	0.175
xy	1.897
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	285.257
(<r²>)^1/2	16.890

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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