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	hartrees
Energy at 0K	-693.259571
Energy at 298.15K	-693.269902
Nuclear repulsion energy	290.432870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3023	22.25
2	A'	3122	2992	13.46
3	A'	3067	2939	17.84
4	A'	3013	2887	54.46
5	A'	2997	2872	35.85
6	A'	1510	1447	4.32
7	A'	1495	1433	3.00
8	A'	1479	1417	3.67
9	A'	1474	1412	3.18
10	A'	1437	1377	10.91
11	A'	1392	1333	17.16
12	A'	1366	1309	11.42
13	A'	1264	1211	13.31
14	A'	1182	1133	242.72
15	A'	1157	1109	24.38
16	A'	1093	1047	5.43
17	A'	1068	1024	16.35
18	A'	909	871	11.91
19	A'	777	745	43.05
20	A'	480	460	0.44
21	A'	379	363	2.29
22	A'	267	256	2.92
23	A'	123	118	1.27
24	A"	3195	3061	4.45
25	A"	3157	3026	25.03
26	A"	3055	2928	26.48
27	A"	3034	2908	54.36
28	A"	1462	1401	6.74
29	A"	1293	1239	3.00
30	A"	1288	1234	0.00
31	A"	1207	1157	4.56
32	A"	1168	1120	2.77
33	A"	1052	1008	1.30
34	A"	817	783	0.97
35	A"	797	764	0.26
36	A"	245	235	0.65
37	A"	147	141	7.22
38	A"	86	82	2.16
39	A"	57	55	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.258	0.000
Cl2	-2.644	1.005	0.000
C3	0.000	0.393	0.000
C4	3.225	-1.346	0.000
C5	2.282	-0.165	0.000
O6	0.950	-0.645	0.000
H7	4.265	-0.997	0.000
H8	-1.514	-0.869	0.894
H9	-1.514	-0.869	-0.894
H10	0.114	1.032	-0.892
H11	0.114	1.032	0.892
H12	3.067	-1.967	-0.890
H13	3.067	-1.967	0.890
H14	2.448	0.467	0.890
H15	2.448	0.467	-0.890

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7960	1.5137	4.7185	3.6502	2.3491	5.6795	1.0932	1.0932	2.1566	2.1566	4.8344	4.8344	3.9838	3.9838
Cl2	1.7960		2.7135	6.3217	5.0631	3.9545	7.1924	2.3641	2.3641	2.8980	2.8980	6.4991	6.4991	5.1968	5.1968
C3	1.5137	2.7135		3.6638	2.3497	1.4071	4.4854	2.1645	2.1645	1.1033	1.1033	3.9710	3.9710	2.6060	2.6060
C4	4.7185	6.3217	3.6638		1.5108	2.3800	1.0969	4.8457	4.8457	4.0164	4.0164	1.0963	1.0963	2.1643	2.1643
C5	3.6502	5.0631	2.3497	1.5108		1.4157	2.1496	3.9632	3.9632	2.6331	2.6331	2.1574	2.1574	1.1044	1.1044
O6	2.3491	3.9545	1.4071	2.3800	1.4157		3.3329	2.6311	2.6311	2.0755	2.0755	2.6498	2.6498	2.0669	2.0669
H7	5.6795	7.1924	4.4854	1.0969	2.1496	3.3329		5.8486	5.8486	4.7058	4.7058	1.7794	1.7794	2.4972	2.4972
H8	1.0932	2.3641	2.1645	4.8457	3.9632	2.6311	5.8486		1.7883	3.0749	2.5029	5.0372	4.7107	4.1815	4.5462
H9	1.0932	2.3641	2.1645	4.8457	3.9632	2.6311	5.8486	1.7883		2.5029	3.0749	4.7107	5.0372	4.5462	4.1815
H10	2.1566	2.8980	1.1033	4.0164	2.6331	2.0755	4.7058	3.0749	2.5029		1.7841	4.2095	4.5710	2.9908	2.4019
H11	2.1566	2.8980	1.1033	4.0164	2.6331	2.0755	4.7058	2.5029	3.0749	1.7841		4.5710	4.2095	2.4019	2.9908
H12	4.8344	6.4991	3.9710	1.0963	2.1574	2.6498	1.7794	5.0372	4.7107	4.2095	4.5710		1.7793	3.0785	2.5120
H13	4.8344	6.4991	3.9710	1.0963	2.1574	2.6498	1.7794	4.7107	5.0372	4.5710	4.2095	1.7793		2.5120	3.0785
H14	3.9838	5.1968	2.6060	2.1643	1.1044	2.0669	2.4972	4.1815	4.5462	2.9908	2.4019	3.0785	2.5120		1.7800
H15	3.9838	5.1968	2.6060	2.1643	1.1044	2.0669	2.4972	4.5462	4.1815	2.4019	2.9908	2.5120	3.0785	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	107.022	C1	C3	H10	110.002
C1	C3	H11	110.002	Cl2	C1	C3	109.849
Cl2	C1	H8	107.313	Cl2	C1	H9	107.313
C3	C1	H8	111.230	C3	C1	H9	111.230
C3	O6	C5	112.693	C4	C5	O6	108.790
C4	C5	H14	110.739	C4	C5	H15	110.739
C5	C4	H7	110.027	C5	C4	H12	110.681
C5	C4	H13	110.681	O6	C3	H10	110.960
O6	C3	H11	110.960	O6	C5	H14	109.583
O6	C5	H15	109.583	H7	C4	H12	108.450
H7	C4	H13	108.450	H8	C1	H9	109.751
H10	C3	H11	107.906	H12	C4	H13	108.483
H14	C5	H15	107.391

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.161
2	Cl	-0.061
3	C	0.789
4	C	0.354
5	C	0.706
6	O	-0.586
7	H	-0.097
8	H	-0.089
9	H	-0.089
10	H	-0.209
11	H	-0.209
12	H	-0.099
13	H	-0.099
14	H	-0.237
15	H	-0.237

	x	y	z	Total
	2.096	-0.317	0.000	2.119
CHELPG
AIM
ESP

	x	y	z
x	13.060	-1.503	0.000
y	-1.503	10.161	0.000
z	0.000	0.000	8.814

<r²>	365.064
(<r²>)^1/2	19.107

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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