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	hartrees
Energy at 0K	-693.255495
Energy at 298.15K	-693.265612
HF Energy	-693.255495
Nuclear repulsion energy	288.821897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3013	27.16
2	A'	3041	2995	16.10
3	A'	2989	2943	21.85
4	A'	2925	2880	64.46
5	A'	2907	2863	40.25
6	A'	1496	1473	2.45
7	A'	1482	1459	2.77
8	A'	1469	1447	4.13
9	A'	1461	1439	1.58
10	A'	1408	1387	9.48
11	A'	1375	1354	4.65
12	A'	1350	1329	20.30
13	A'	1250	1231	19.09
14	A'	1125	1108	29.67
15	A'	1087	1071	248.56
16	A'	1045	1029	1.34
17	A'	1005	990	15.65
18	A'	872	858	17.76
19	A'	718	707	45.17
20	A'	468	461	0.21
21	A'	367	361	2.08
22	A'	258	254	2.92
23	A'	118	116	1.19
24	A"	3103	3056	7.45
25	A"	3064	3017	30.62
26	A"	2955	2910	31.39
27	A"	2933	2889	65.88
28	A"	1454	1432	5.87
29	A"	1274	1254	1.93
30	A"	1270	1251	0.47
31	A"	1185	1167	4.23
32	A"	1149	1131	2.71
33	A"	1035	1019	1.49
34	A"	807	795	0.63
35	A"	785	773	0.28
36	A"	235	232	0.60
37	A"	137	135	6.90
38	A"	69	68	1.56
39	A"	45	44	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.253	0.000
Cl2	-2.657	1.025	0.000
C3	0.000	0.395	0.000
C4	3.240	-1.368	0.000
C5	2.300	-0.178	0.000
O6	0.953	-0.657	0.000
H7	4.279	-1.024	0.000
H8	-1.527	-0.861	0.892
H9	-1.527	-0.861	-0.892
H10	0.118	1.033	-0.890
H11	0.118	1.033	0.890
H12	3.080	-1.987	-0.888
H13	3.080	-1.987	0.888
H14	2.466	0.453	0.889
H15	2.466	0.453	-0.889

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8108	1.5192	4.7470	3.6746	2.3622	5.7057	1.0902	1.0902	2.1614	2.1614	4.8615	4.8615	4.0046	4.0046
Cl2	1.8108		2.7309	6.3643	5.1009	3.9830	7.2328	2.3726	2.3726	2.9145	2.9145	6.5403	6.5403	5.2314	5.2314
C3	1.5192	2.7309		3.6887	2.3701	1.4197	4.5084	2.1690	2.1690	1.1016	1.1016	3.9936	3.9936	2.6222	2.6222
C4	4.7470	6.3643	3.6887		1.5169	2.3948	1.0948	4.8761	4.8761	4.0380	4.0380	1.0940	1.0940	2.1694	2.1694
C5	3.6746	5.1009	2.3701	1.5169		1.4292	2.1527	3.9882	3.9882	2.6494	2.6494	2.1610	2.1610	1.1028	1.1028
O6	2.3622	3.9830	1.4197	2.3948	1.4292		3.3462	2.6436	2.6436	2.0847	2.0847	2.6609	2.6609	2.0764	2.0764
H7	5.7057	7.2328	4.5084	1.0948	2.1527	3.3462		5.8766	5.8766	4.7266	4.7266	1.7760	1.7760	2.5018	2.5018
H8	1.0902	2.3726	2.1690	4.8761	3.9882	2.6436	5.8766		1.7838	3.0770	2.5083	5.0654	4.7425	4.2038	4.5655
H9	1.0902	2.3726	2.1690	4.8761	3.9882	2.6436	5.8766	1.7838		2.5083	3.0770	4.7425	5.0654	4.5655	4.2038
H10	2.1614	2.9145	1.1016	4.0380	2.6494	2.0847	4.7266	3.0770	2.5083		1.7809	4.2301	4.5886	3.0029	2.4189
H11	2.1614	2.9145	1.1016	4.0380	2.6494	2.0847	4.7266	2.5083	3.0770	1.7809		4.5886	4.2301	2.4189	3.0029
H12	4.8615	6.5403	3.9936	1.0940	2.1610	2.6609	1.7760	5.0654	4.7425	4.2301	4.5886		1.7755	3.0803	2.5162
H13	4.8615	6.5403	3.9936	1.0940	2.1610	2.6609	1.7760	4.7425	5.0654	4.5886	4.2301	1.7755		2.5162	3.0803
H14	4.0046	5.2314	2.6222	2.1694	1.1028	2.0764	2.5018	4.2038	4.5655	3.0029	2.4189	3.0803	2.5162		1.7779
H15	4.0046	5.2314	2.6222	2.1694	1.1028	2.0764	2.5018	4.5655	4.2038	2.4189	3.0029	2.5162	3.0803	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	106.933	C1	C3	H10	110.100
C1	C3	H11	110.100	Cl2	C1	C3	109.877
Cl2	C1	H8	107.108	Cl2	C1	H9	107.108
C3	C1	H8	111.388	C3	C1	H9	111.388
C3	O6	C5	112.595	C4	C5	O6	108.719
C4	C5	H14	110.820	C4	C5	H15	110.820
C5	C4	H7	109.977	C5	C4	H12	110.687
C5	C4	H13	110.687	O6	C3	H10	110.925
O6	C3	H11	110.925	O6	C5	H14	109.512
O6	C5	H15	109.512	H7	C4	H12	108.468
H7	C4	H13	108.468	H8	C1	H9	109.789
H10	C3	H11	107.873	H12	C4	H13	108.486
H14	C5	H15	107.439

All results from a given calculation for C₄H₉ClO (1-Chloro-2-ethoxyethane)

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	C	-0.049
2	Cl	-0.351
3	C	-0.043
4	C	-0.528
5	C	0.075
6	O	-0.392
7	H	0.153
8	H	0.122
9	H	0.122
10	H	0.183
11	H	0.183
12	H	0.130
13	H	0.130
14	H	0.133
15	H	0.133

	x	y	z	Total
	2.071	-0.348	0.000	2.100
CHELPG
AIM
ESP

	x	y	z
x	13.879	-1.594	0.000
y	-1.594	10.719	0.000
z	0.000	0.000	9.281

<r²>	369.522
(<r²>)^1/2	19.223

All results from a given calculation for C4H9ClO (1-Chloro-2-ethoxyethane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉ClO (1-Chloro-2-ethoxyethane)