CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁

Energy calculated at SVWN/6-31+G**

	hartrees
Energy at 0K	-232.437897
Energy at 298.15K	-232.448989
HF Energy	-232.437897
Nuclear repulsion energy	190.793871

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 SVWN/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	3038	18.41
2	A₁	2991	2947	8.32
3	A₁	2879	2836	118.92
4	A₁	1468	1446	5.54
5	A₁	1437	1415	5.25
6	A₁	1393	1373	5.34
7	A₁	1331	1311	2.96
8	A₁	1157	1139	26.30
9	A₁	1076	1060	20.45
10	A₁	844	832	3.67
11	A₁	441	435	0.01
12	A₁	191	188	0.83
13	A₂	3081	3035	0.00
14	A₂	2906	2863	0.00
15	A₂	1414	1393	0.00
16	A₂	1237	1219	0.00
17	A₂	1122	1106	0.00
18	A₂	788	776	0.00
19	A₂	247	243	0.00
20	A₂	113	112	0.00
21	B₁	3081	3035	28.90
22	B₁	2896	2852	122.61
23	B₁	1414	1393	22.28
24	B₁	1242	1224	6.32
25	B₁	1153	1135	15.02
26	B₁	798	786	2.64
27	B₁	250	246	1.14
28	B₁	111	109	4.44
29	B₂	3084	3038	7.96
30	B₂	2991	2946	19.89
31	B₂	2870	2827	13.91
32	B₂	1447	1425	1.34
33	B₂	1432	1411	4.30
34	B₂	1354	1334	69.33
35	B₂	1313	1294	13.50
36	B₂	1198	1180	212.78
37	B₂	1084	1067	0.09
38	B₂	938	924	2.65
39	B₂	426	420	4.29
1	A₁	3083	3037	18.74
2	A₁	2991	2946	8.08
3	A₁	2882	2839	118.79
4	A₁	1468	1446	5.58
5	A₁	1437	1415	5.18
6	A₁	1393	1372	5.45
7	A₁	1331	1311	2.91
8	A₁	1156	1139	26.29
9	A₁	1076	1060	20.40
10	A₁	844	832	3.64
11	A₁	441	434	0.01
12	A₁	191	188	0.83
13	A₂	3081	3035	0.00
14	A₂	2909	2866	0.00
15	A₂	1414	1393	0.00
16	A₂	1237	1218	0.00
17	A₂	1122	1105	0.00
18	A₂	787	776	0.00
19	A₂	247	244	0.00
20	A₂	112	110	0.00
21	B₁	3081	3035	29.06
22	B₁	2899	2855	122.28
23	B₁	1414	1393	22.33
24	B₁	1242	1223	6.30
25	B₁	1152	1135	15.05
26	B₁	797	785	2.65
27	B₁	250	246	1.12
28	B₁	110	108	4.46
29	B₂	3083	3037	7.81
30	B₂	2991	2946	20.15
31	B₂	2873	2830	13.96
32	B₂	1447	1425	1.29
33	B₂	1432	1411	4.40
34	B₂	1354	1334	68.39
35	B₂	1313	1293	14.28
36	B₂	1198	1180	212.87
37	B₂	1084	1067	0.08
38	B₂	938	924	2.59
39	B₂	426	420	4.30

Unscaled Zero Point Vibrational Energy (zpe) 58280.4 cm^-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 57412.0 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 SVWN/6-31+G**

A	B	C
0.60899	0.07595	0.07120

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

Geometric Data calculated at SVWN/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.274
C2	0.000	1.163	-0.508
C3	0.000	-1.163	-0.508
C4	0.000	2.358	0.399
C5	0.000	-2.358	0.399
H6	0.895	1.169	-1.174
H7	-0.895	1.169	-1.174
H8	0.895	-1.169	-1.174
H9	-0.895	-1.169	-1.174
H10	0.000	3.292	-0.187
H11	0.000	-3.292	-0.187
H12	-0.893	2.352	1.046
H13	0.893	2.352	1.046
H14	0.893	-2.352	1.046
H15	-0.893	-2.352	1.046
O1	0.000	0.000	0.273
C2	0.000	1.163	-0.508
C3	0.000	-1.163	-0.508
C4	0.000	2.358	0.399
C5	0.000	-2.358	0.399
H6	0.894	1.170	-1.174
H7	-0.894	1.170	-1.174
H8	0.894	-1.170	-1.174
H9	-0.894	-1.170	-1.174
H10	0.000	3.293	-0.185
H11	0.000	-3.293	-0.185
H12	-0.892	2.351	1.047
H13	0.892	2.351	1.047
H14	0.892	-2.351	1.047
H15	-0.892	-2.351	1.047

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	O16	C17	C18	C19	C20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30
O1		1.4012	1.4012	2.3612	2.3612	2.0654	2.0654	2.0654	2.0654	3.3239	3.3239	2.6311	2.6311	2.6311	2.6311	0.0008	1.4016	1.4016	2.3609	2.3609	2.0658	2.0658	2.0658	2.0658	3.3245	3.3245	2.6307	2.6307	2.6307	2.6307
C2	1.4012		2.3256	1.4998	3.6354	1.1157	1.1157	2.5854	2.5854	2.1530	4.4661	2.1503	2.1503	3.9448	3.9448	1.4008	0.0004	2.3258	1.4999	3.6352	1.1156	1.1156	2.5859	2.5859	2.1540	4.4670	2.1504	2.1504	3.9445	3.9445
C3	1.4012	2.3256		3.6354	1.4998	2.5854	2.5854	1.1157	1.1157	4.4661	2.1530	3.9448	3.9448	2.1503	2.1503	1.4008	2.3258	0.0004	3.6352	1.4999	2.5859	2.5859	1.1156	1.1156	4.4670	2.1540	3.9445	3.9445	2.1504	2.1504
C4	2.3612	1.4998	3.6354		4.7158	2.1648	2.1648	3.9644	3.9644	1.1024	5.6799	1.1026	1.1026	4.8369	4.8369	2.3612	1.4999	3.6358	0.0006	4.7154	2.1645	2.1645	3.9649	3.9649	1.1021	5.6805	1.1029	1.1029	4.8364	4.8364
C5	2.3612	3.6354	1.4998	4.7158		3.9644	3.9644	2.1648	2.1648	5.6799	1.1024	4.8369	4.8369	1.1026	1.1026	2.3612	3.6358	1.4999	4.7154	0.0006	3.9649	3.9649	2.1645	2.1645	5.6805	1.1021	4.8364	4.8364	1.1029	1.1029
H6	2.0654	1.1157	2.5854	2.1648	3.9644		1.7894	2.3390	2.9449	2.5058	4.6559	3.0856	2.5153	4.1626	4.5301	2.0648	1.1155	2.5855	2.1650	3.9643	0.0007	1.7891	2.3396	2.9453	2.5071	4.6570	3.0857	2.5155	4.1625	4.5299
H7	2.0654	1.1157	2.5854	2.1648	3.9644	1.7894		2.9449	2.3390	2.5058	4.6559	2.5153	3.0856	4.5301	4.1626	2.0648	1.1155	2.5855	2.1650	3.9643	1.7891	0.0007	2.9453	2.3396	2.5071	4.6570	2.5155	3.0857	4.5299	4.1625
H8	2.0654	2.5854	1.1157	3.9644	2.1648	2.3390	2.9449		1.7894	4.6559	2.5058	4.5301	4.1626	2.5153	3.0856	2.0648	2.5855	1.1155	3.9643	2.1650	2.3396	2.9453	0.0007	1.7891	4.6570	2.5071	4.5299	4.1625	2.5155	3.0857
H9	2.0654	2.5854	1.1157	3.9644	2.1648	2.9449	2.3390	1.7894		4.6559	2.5058	4.1626	4.5301	3.0856	2.5153	2.0648	2.5855	1.1155	3.9643	2.1650	2.9453	2.3396	1.7891	0.0007	4.6570	2.5071	4.1625	4.5299	3.0857	2.5155
H10	3.3239	2.1530	4.4661	1.1024	5.6799	2.5058	2.5058	4.6559	4.6559		6.5835	1.7891	1.7891	5.8451	5.8451	3.3238	2.1528	4.4663	1.1029	5.6797	2.5052	2.5052	4.6565	4.6565	0.0019	6.5843	1.7898	1.7898	5.8447	5.8447
H11	3.3239	4.4661	2.1530	5.6799	1.1024	4.6559	4.6559	2.5058	2.5058	6.5835		5.8451	5.8451	1.7891	1.7891	3.3238	4.4663	2.1528	5.6797	1.1029	4.6565	4.6565	2.5052	2.5052	6.5843	0.0019	5.8447	5.8447	1.7898	1.7898
H12	2.6311	2.1503	3.9448	1.1026	4.8369	3.0856	2.5153	4.5301	4.1626	1.7891	5.8451		1.7851	5.0307	4.7033	2.6313	2.1504	3.9452	1.1023	4.8365	3.0853	2.5151	4.5305	4.1632	1.7883	5.8455	0.0008	1.7850	5.0301	4.7027
H13	2.6311	2.1503	3.9448	1.1026	4.8369	2.5153	3.0856	4.1626	4.5301	1.7891	5.8451	1.7851		4.7033	5.0307	2.6313	2.1504	3.9452	1.1023	4.8365	2.5151	3.0853	4.1632	4.5305	1.7883	5.8455	1.7850	0.0008	4.7027	5.0301
H14	2.6311	3.9448	2.1503	4.8369	1.1026	4.1626	4.5301	2.5153	3.0856	5.8451	1.7891	5.0307	4.7033		1.7851	2.6313	3.9452	2.1504	4.8365	1.1023	4.1632	4.5305	2.5151	3.0853	5.8455	1.7883	5.0301	4.7027	0.0008	1.7850
H15	2.6311	3.9448	2.1503	4.8369	1.1026	4.5301	4.1626	3.0856	2.5153	5.8451	1.7891	4.7033	5.0307	1.7851		2.6313	3.9452	2.1504	4.8365	1.1023	4.5305	4.1632	3.0853	2.5151	5.8455	1.7883	4.7027	5.0301	1.7850	0.0008
O16	0.0008	1.4008	1.4008	2.3612	2.3612	2.0648	2.0648	2.0648	2.0648	3.3238	3.3238	2.6313	2.6313	2.6313	2.6313		1.4012	1.4012	2.3609	2.3609	2.0652	2.0652	2.0652	2.0652	3.3243	3.3243	2.6309	2.6309	2.6309	2.6309
C17	1.4016	0.0004	2.3258	1.4999	3.6358	1.1155	1.1155	2.5855	2.5855	2.1528	4.4663	2.1504	2.1504	3.9452	3.9452	1.4012		2.3261	1.4999	3.6356	1.1154	1.1154	2.5860	2.5860	2.1538	4.4672	2.1505	2.1505	3.9449	3.9449
C18	1.4016	2.3258	0.0004	3.6358	1.4999	2.5855	2.5855	1.1155	1.1155	4.4663	2.1528	3.9452	3.9452	2.1504	2.1504	1.4012	2.3261		3.6356	1.4999	2.5860	2.5860	1.1154	1.1154	4.4672	2.1538	3.9449	3.9449	2.1505	2.1505
C19	2.3609	1.4999	3.6352	0.0006	4.7154	2.1650	2.1650	3.9643	3.9643	1.1029	5.6797	1.1023	1.1023	4.8365	4.8365	2.3609	1.4999	3.6356		4.7151	2.1646	2.1646	3.9648	3.9648	1.1026	5.6802	1.1026	1.1026	4.8360	4.8360
C20	2.3609	3.6352	1.4999	4.7154	0.0006	3.9643	3.9643	2.1650	2.1650	5.6797	1.1029	4.8365	4.8365	1.1023	1.1023	2.3609	3.6356	1.4999	4.7151		3.9648	3.9648	2.1646	2.1646	5.6802	1.1026	4.8360	4.8360	1.1026	1.1026
H21	2.0658	1.1156	2.5859	2.1645	3.9649	0.0007	1.7891	2.3396	2.9453	2.5052	4.6565	3.0853	2.5151	4.1632	4.5305	2.0652	1.1154	2.5860	2.1646	3.9648		1.7888	2.3402	2.9456	2.5066	4.6576	3.0855	2.5154	4.1631	4.5304
H22	2.0658	1.1156	2.5859	2.1645	3.9649	1.7891	0.0007	2.9453	2.3396	2.5052	4.6565	2.5151	3.0853	4.5305	4.1632	2.0652	1.1154	2.5860	2.1646	3.9648	1.7888		2.9456	2.3402	2.5066	4.6576	2.5154	3.0855	4.5304	4.1631
H23	2.0658	2.5859	1.1156	3.9649	2.1645	2.3396	2.9453	0.0007	1.7891	4.6565	2.5052	4.5305	4.1632	2.5151	3.0853	2.0652	2.5860	1.1154	3.9648	2.1646	2.3402	2.9456		1.7888	4.6576	2.5066	4.5304	4.1631	2.5154	3.0855
H24	2.0658	2.5859	1.1156	3.9649	2.1645	2.9453	2.3396	1.7891	0.0007	4.6565	2.5052	4.1632	4.5305	3.0853	2.5151	2.0652	2.5860	1.1154	3.9648	2.1646	2.9456	2.3402	1.7888		4.6576	2.5066	4.1631	4.5304	3.0855	2.5154
H25	3.3245	2.1540	4.4670	1.1021	5.6805	2.5071	2.5071	4.6570	4.6570	0.0019	6.5843	1.7883	1.7883	5.8455	5.8455	3.3243	2.1538	4.4672	1.1026	5.6802	2.5066	2.5066	4.6576	4.6576		6.5851	1.7890	1.7890	5.8450	5.8450
H26	3.3245	4.4670	2.1540	5.6805	1.1021	4.6570	4.6570	2.5071	2.5071	6.5843	0.0019	5.8455	5.8455	1.7883	1.7883	3.3243	4.4672	2.1538	5.6802	1.1026	4.6576	4.6576	2.5066	2.5066	6.5851		5.8450	5.8450	1.7890	1.7890
H27	2.6307	2.1504	3.9445	1.1029	4.8364	3.0857	2.5155	4.5299	4.1625	1.7898	5.8447	0.0008	1.7850	5.0301	4.7027	2.6309	2.1505	3.9449	1.1026	4.8360	3.0855	2.5154	4.5304	4.1631	1.7890	5.8450		1.7849	5.0295	4.7022
H28	2.6307	2.1504	3.9445	1.1029	4.8364	2.5155	3.0857	4.1625	4.5299	1.7898	5.8447	1.7850	0.0008	4.7027	5.0301	2.6309	2.1505	3.9449	1.1026	4.8360	2.5154	3.0855	4.1631	4.5304	1.7890	5.8450	1.7849		4.7022	5.0295
H29	2.6307	3.9445	2.1504	4.8364	1.1029	4.1625	4.5299	2.5155	3.0857	5.8447	1.7898	5.0301	4.7027	0.0008	1.7850	2.6309	3.9449	2.1505	4.8360	1.1026	4.1631	4.5304	2.5154	3.0855	5.8450	1.7890	5.0295	4.7022		1.7849
H30	2.6307	3.9445	2.1504	4.8364	1.1029	4.5299	4.1625	3.0857	2.5155	5.8447	1.7898	4.7027	5.0301	1.7850	0.0008	2.6309	3.9449	2.1505	4.8360	1.1026	4.5304	4.1631	3.0855	2.5154	5.8450	1.7890	4.7022	5.0295	1.7849

picture of Ethoxy ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.909	O1	C2	C4	108.892
O1	C2	H6	109.781	O1	C2	H6	109.776
O1	C2	H7	109.776	O1	C2	H7	109.781
O1	C3	C5	108.892	O1	C3	C5	108.909
O1	C3	H8	109.776	O1	C3	H8	109.781
O1	C3	H9	109.781	O1	C3	H9	109.776
C2	O1	C3	112.163	C2	O1	C3	112.207
C2	C4	H10	110.782	C2	C4	H10	110.733
C2	C4	H12	110.503	C2	C4	H12	110.516
C2	C4	H13	110.516	C2	C4	H13	110.503
C3	C5	H11	110.733	C3	C5	H11	110.782
C3	C5	H14	110.516	C3	C5	H14	110.503
C3	C5	H15	110.503	C3	C5	H15	110.516
C4	C2	H6	110.869	C4	C2	H6	110.865
C4	C2	H7	110.865	C4	C2	H7	110.869
C5	C3	H8	110.869	C5	C3	H8	110.865
C5	C3	H9	110.865	C5	C3	H9	110.869
H6	C2	H7	106.627	H6	C2	H7	106.628
H8	C3	H9	106.628	H8	C3	H9	106.627
H10	C4	H12	108.436	H10	C4	H12	108.466
H10	C4	H13	108.466	H10	C4	H13	108.436
H11	C5	H14	108.436	H11	C5	H14	108.466
H11	C5	H15	108.466	H11	C5	H15	108.436
H12	C4	H13	108.069	H12	C4	H13	108.088
H14	C5	H15	108.088	H14	C5	H15	108.069

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.286
2	C	-0.022
3	C	-0.022
4	C	-0.728
5	C	-0.728
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.182
11	H	0.182
12	H	0.201
13	H	0.201
14	H	0.201
15	H	0.201
1	O	-0.286
2	C	-0.022
3	C	-0.022
4	C	-0.728
5	C	-0.728
6	H	0.155
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.182
11	H	0.182
12	H	0.201
13	H	0.201
14	H	0.201
15	H	0.201

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

	x	y	z	Total
	0.000	0.000	-1.083	1.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.681	0.000	0.000
y	0.000	-30.747	0.000
z	0.000	0.000	-34.523

Traceless
	x	y	z
x	-1.045	0.000	0.000
y	0.000	3.355	0.000
z	0.000	0.000	-2.309

Polar
3z²-r²	-4.619
x²-y²	-2.933
xy	0.000
xz	0.000
yz	0.000

Primitive
	x	y	z
x	-33.681	0.000	0.000
y	0.000	-30.742	0.000
z	0.000	0.000	-34.520

Traceless
	x	y	z
x	-1.050	0.000	0.000
y	0.000	3.358	0.000
z	0.000	0.000	-2.308

Polar
3z²-r²	-4.616
x²-y²	-2.939
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	7.525	0.000	0.000
y	0.000	9.872	0.000
z	0.000	0.000	8.062

<r²> (average value of r²) Å²

<r²>	174.755
(<r²>)^1/2	13.219

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)

using model chemistry: SVWN/6-31+G**

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 C4H10O (Ethoxy ethane)

using model chemistry: SVWN/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)