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	hartrees
Energy at 0K	-692.814308
Energy at 298.15K	-692.824694
HF Energy	-692.541642
Nuclear repulsion energy	289.892208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3010	24.87
2	A'	3152	2992	14.79
3	A'	3094	2937	15.87
4	A'	3035	2881	51.29
5	A'	3020	2866	30.11
6	A'	1586	1506	0.79
7	A'	1568	1489	5.37
8	A'	1551	1472	3.99
9	A'	1541	1463	3.22
10	A'	1487	1412	14.06
11	A'	1452	1379	9.10
12	A'	1421	1349	33.48
13	A'	1321	1254	32.00
14	A'	1187	1127	120.42
15	A'	1169	1110	123.49
16	A'	1098	1042	1.27
17	A'	1060	1006	14.82
18	A'	920	873	15.40
19	A'	777	737	47.28
20	A'	484	460	0.66
21	A'	382	362	2.76
22	A'	269	256	3.33
23	A'	124	118	1.41
24	A"	3218	3054	7.78
25	A"	3179	3018	25.94
26	A"	3074	2918	39.16
27	A"	3054	2899	63.04
28	A"	1535	1457	5.14
29	A"	1329	1262	1.35
30	A"	1325	1258	0.73
31	A"	1248	1184	6.16
32	A"	1209	1148	3.27
33	A"	1097	1041	2.53
34	A"	843	800	0.53
35	A"	822	780	0.23
36	A"	261	248	1.01
37	A"	157	149	8.22
38	A"	87	83	2.21
39	A"	61	58	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.380	-0.230	0.000
Cl2	-2.655	1.016	0.000
C3	0.000	0.416	0.000
C4	3.227	-1.396	0.000
C5	2.308	-0.180	0.000
O6	0.954	-0.638	0.000
H7	4.271	-1.075	0.000
H8	-1.504	-0.855	0.885
H9	-1.504	-0.855	-0.885
H10	0.111	1.052	-0.889
H11	0.111	1.052	0.889
H12	3.048	-2.006	-0.888
H13	3.048	-2.006	0.888
H14	2.493	0.437	0.890
H15	2.493	0.437	-0.890

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7821	1.5240	4.7521	3.6888	2.3697	5.7142	1.0899	1.0899	2.1581	2.1581	4.8533	4.8533	4.0301	4.0301
Cl2	1.7821		2.7215	6.3566	5.1049	3.9696	7.2345	2.3673	2.3673	2.9052	2.9052	6.5148	6.5148	5.2563	5.2563
C3	1.5240	2.7215		3.7008	2.3840	1.4219	4.5240	2.1586	2.1586	1.0984	1.0984	3.9934	3.9934	2.6475	2.6475
C4	4.7521	6.3566	3.7008		1.5238	2.3956	1.0929	4.8430	4.8430	4.0608	4.0608	1.0916	1.0916	2.1655	2.1655
C5	3.6888	5.1049	2.3840	1.5238		1.4294	2.1573	3.9712	3.9712	2.6713	2.6713	2.1606	2.1606	1.0985	1.0985
O6	2.3697	3.9696	1.4219	2.3956	1.4294		3.3458	2.6214	2.6214	2.0872	2.0872	2.6543	2.6543	2.0776	2.0776
H7	5.7142	7.2345	4.5240	1.0929	2.1573	3.3458		5.8468	5.8468	4.7561	4.7561	1.7746	1.7746	2.4976	2.4976
H8	1.0899	2.3673	2.1586	4.8430	3.9712	2.6214	5.8468		1.7694	3.0641	2.4986	5.0193	4.6958	4.2009	4.5602
H9	1.0899	2.3673	2.1586	4.8430	3.9712	2.6214	5.8468	1.7694		2.4986	3.0641	4.6958	5.0193	4.5602	4.2009
H10	2.1581	2.9052	1.0984	4.0608	2.6713	2.0872	4.7561	3.0641	2.4986		1.7779	4.2399	4.5972	3.0360	2.4605
H11	2.1581	2.9052	1.0984	4.0608	2.6713	2.0872	4.7561	2.4986	3.0641	1.7779		4.5972	4.2399	2.4605	3.0360
H12	4.8533	6.5148	3.9934	1.0916	2.1606	2.6543	1.7746	5.0193	4.6958	4.2399	4.5972		1.7761	3.0715	2.5047
H13	4.8533	6.5148	3.9934	1.0916	2.1606	2.6543	1.7746	4.6958	5.0193	4.5972	4.2399	1.7761		2.5047	3.0715
H14	4.0301	5.2563	2.6475	2.1655	1.0985	2.0776	2.4976	4.2009	4.5602	3.0360	2.4605	3.0715	2.5047		1.7794
H15	4.0301	5.2563	2.6475	2.1655	1.0985	2.0776	2.4976	4.5602	4.2009	2.4605	3.0360	2.5047	3.0715	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	107.054	C1	C3	H10	109.691
C1	C3	H11	109.691	Cl2	C1	C3	110.560
Cl2	C1	H8	108.617	Cl2	C1	H9	108.617
C3	C1	H8	110.233	C3	C1	H9	110.233
C3	O6	C5	113.469	C4	C5	O6	108.385
C4	C5	H14	110.285	C4	C5	H15	110.285
C5	C4	H7	109.971	C5	C4	H12	110.312
C5	C4	H13	110.312	O6	C3	H10	111.176
O6	C3	H11	111.176	O6	C5	H14	109.853
O6	C5	H15	109.853	H7	C4	H12	108.660
H7	C4	H13	108.660	H8	C1	H9	108.525
H10	C3	H11	108.048	H12	C4	H13	108.882
H14	C5	H15	108.177

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

using model chemistry: B2PLYP/6-31G*

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	-0.385
2	Cl	-0.098
3	C	0.011
4	C	-0.472
5	C	0.000
6	O	-0.546
7	H	0.153
8	H	0.213
9	H	0.213
10	H	0.151
11	H	0.151
12	H	0.168
13	H	0.168
14	H	0.135
15	H	0.135

	x	y	z
x	10.504	-1.442	0.000
y	-1.442	7.802	0.000
z	0.000	0.000	6.807

<r²>	366.342
(<r²>)^1/2	19.140

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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