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	hartrees
Energy at 0K	-692.872678
Energy at 298.15K	-692.882802
HF Energy	-692.872678
Nuclear repulsion energy	289.264315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3018	19.56
2	A'	3019	2983	14.57
3	A'	2980	2944	16.58
4	A'	2902	2867	60.14
5	A'	2888	2853	33.27
6	A'	1476	1458	3.04
7	A'	1460	1443	3.19
8	A'	1447	1430	4.64
9	A'	1439	1421	2.00
10	A'	1387	1371	10.68
11	A'	1352	1336	7.21
12	A'	1327	1311	18.08
13	A'	1230	1216	13.86
14	A'	1121	1108	77.12
15	A'	1101	1088	182.28
16	A'	1048	1035	2.22
17	A'	1014	1002	17.19
18	A'	872	861	13.44
19	A'	746	737	36.87
20	A'	464	458	0.37
21	A'	366	362	2.24
22	A'	257	254	2.81
23	A'	119	117	1.12
24	A"	3079	3042	6.38
25	A"	3056	3019	22.69
26	A"	2933	2897	24.55
27	A"	2914	2879	65.46
28	A"	1431	1413	6.86
29	A"	1251	1236	2.39
30	A"	1250	1235	0.11
31	A"	1170	1156	4.41
32	A"	1134	1120	3.04
33	A"	1021	1008	1.85
34	A"	795	786	1.05
35	A"	776	766	0.42
36	A"	237	234	0.56
37	A"	140	138	5.89
38	A"	82	81	2.18
39	A"	53	52	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.379	-0.242	0.000
Cl2	-2.657	1.020	0.000
C3	0.000	0.401	0.000
C4	3.239	-1.375	0.000
C5	2.302	-0.180	0.000
O6	0.954	-0.651	0.000
H7	4.286	-1.043	0.000
H8	-1.523	-0.858	0.894
H9	-1.523	-0.858	-0.894
H10	0.119	1.043	-0.893
H11	0.119	1.043	0.893
H12	3.071	-1.994	-0.890
H13	3.071	-1.994	0.890
H14	2.474	0.455	0.891
H15	2.474	0.455	-0.891

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7962	1.5211	4.7544	3.6814	2.3687	5.7208	1.0953	1.0953	2.1662	2.1662	4.8644	4.8644	4.0151	4.0151
Cl2	1.7962		2.7284	6.3636	5.1024	3.9793	7.2429	2.3692	2.3692	2.9167	2.9167	6.5336	6.5336	5.2384	5.2384
C3	1.5211	2.7284		3.6934	2.3741	1.4201	4.5223	2.1685	2.1685	1.1065	1.1065	3.9949	3.9949	2.6300	2.6300
C4	4.7544	6.3636	3.6934		1.5184	2.3963	1.0984	4.8719	4.8719	4.0466	4.0466	1.0977	1.0977	2.1740	2.1740
C5	3.6814	5.1024	2.3741	1.5184		1.4278	2.1633	3.9860	3.9860	2.6566	2.6566	2.1626	2.1626	1.1074	1.1074
O6	2.3687	3.9793	1.4201	2.3963	1.4278		3.3544	2.6414	2.6414	2.0892	2.0892	2.6602	2.6602	2.0797	2.0797
H7	5.7208	7.2429	4.5223	1.0984	2.1633	3.3544		5.8796	5.8796	4.7443	4.7443	1.7817	1.7817	2.5140	2.5140
H8	1.0953	2.3692	2.1685	4.8719	3.9860	2.6414	5.8796		1.7878	3.0828	2.5121	5.0570	4.7318	4.2064	4.5696
H9	1.0953	2.3692	2.1685	4.8719	3.9860	2.6414	5.8796	1.7878		2.5121	3.0828	4.7318	5.0570	4.5696	4.2064
H10	2.1662	2.9167	1.1065	4.0466	2.6566	2.0892	4.7443	3.0828	2.5121		1.7861	4.2353	4.5955	3.0124	2.4269
H11	2.1662	2.9167	1.1065	4.0466	2.6566	2.0892	4.7443	2.5121	3.0828	1.7861		4.5955	4.2353	2.4269	3.0124
H12	4.8644	6.5336	3.9949	1.0977	2.1626	2.6602	1.7817	5.0570	4.7318	4.2353	4.5955		1.7807	3.0869	2.5207
H13	4.8644	6.5336	3.9949	1.0977	2.1626	2.6602	1.7817	4.7318	5.0570	4.5955	4.2353	1.7807		2.5207	3.0869
H14	4.0151	5.2384	2.6300	2.1740	1.1074	2.0797	2.5140	4.2064	4.5696	3.0124	2.4269	3.0869	2.5207		1.7829
H15	4.0151	5.2384	2.6300	2.1740	1.1074	2.0797	2.5140	4.5696	4.2064	2.4269	3.0124	2.5207	3.0869	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	107.232	C1	C3	H10	110.051
C1	C3	H11	110.051	Cl2	C1	C3	110.396
Cl2	C1	H8	107.564	Cl2	C1	H9	107.564
C3	C1	H8	110.903	C3	C1	H9	110.903
C3	O6	C5	112.945	C4	C5	O6	108.810
C4	C5	H14	110.804	C4	C5	H15	110.804
C5	C4	H7	110.493	C5	C4	H12	110.486
C5	C4	H13	110.486	O6	C3	H10	110.948
O6	C3	H11	110.948	O6	C5	H14	109.592
O6	C5	H15	109.592	H7	C4	H12	108.450
H7	C4	H13	108.450	H8	C1	H9	109.392
H10	C3	H11	107.626	H12	C4	H13	108.406
H14	C5	H15	107.220

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.079
2	Cl	-0.158
3	C	-0.015
4	C	-0.235
5	C	0.002
6	O	-0.258
7	H	0.077
8	H	0.113
9	H	0.113
10	H	0.071
11	H	0.071
12	H	0.086
13	H	0.086
14	H	0.063
15	H	0.063

	x	y	z	Total
	1.908	-0.306	0.000	1.933
CHELPG
AIM
ESP

	x	y	z
x	13.082	-1.661	0.000
y	-1.661	9.905	0.000
z	0.000	0.000	8.554

<r²>	367.948
(<r²>)^1/2	19.182

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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