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	hartrees
Energy at 0K	-692.813937
Energy at 298.15K	-692.824307
HF Energy	-692.813937
Nuclear repulsion energy	291.041997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3012	21.20
2	A'	3137	2981	14.36
3	A'	3085	2931	14.84
4	A'	3018	2868	52.90
5	A'	3002	2853	30.36
6	A'	1565	1487	1.91
7	A'	1544	1468	5.78
8	A'	1528	1452	4.51
9	A'	1519	1443	3.82
10	A'	1473	1400	12.97
11	A'	1431	1360	20.55
12	A'	1404	1335	24.66
13	A'	1307	1242	22.42
14	A'	1212	1152	236.48
15	A'	1176	1118	22.67
16	A'	1098	1043	2.96
17	A'	1077	1023	14.46
18	A'	924	878	10.69
19	A'	792	753	45.89
20	A'	484	460	0.63
21	A'	382	363	2.71
22	A'	269	256	3.45
23	A'	123	117	1.39
24	A"	3203	3044	6.49
25	A"	3172	3014	22.59
26	A"	3055	2903	34.33
27	A"	3036	2885	66.68
28	A"	1511	1436	6.58
29	A"	1318	1253	2.24
30	A"	1315	1249	0.48
31	A"	1238	1176	5.35
32	A"	1196	1137	4.29
33	A"	1085	1031	2.62
34	A"	831	790	1.19
35	A"	812	772	0.38
36	A"	257	244	0.93
37	A"	156	149	7.82
38	A"	88	84	2.14
39	A"	59	56	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.377	-0.239	0.000
Cl2	-2.643	1.003	0.000
C3	0.000	0.406	0.000
C4	3.223	-1.366	0.000
C5	2.289	-0.168	0.000
O6	0.949	-0.641	0.000
H7	4.264	-1.029	0.000
H8	-1.502	-0.864	0.887
H9	-1.502	-0.864	-0.887
H10	0.111	1.043	-0.891
H11	0.111	1.043	0.891
H12	3.054	-1.979	-0.890
H13	3.054	-1.979	0.890
H14	2.465	0.453	0.892
H15	2.465	0.453	-0.892

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7737	1.5203	4.7359	3.6665	2.3608	5.6958	1.0921	1.0921	2.1560	2.1560	4.8426	4.8426	4.0046	4.0046
Cl2	1.7737		2.7094	6.3262	5.0687	3.9505	7.1994	2.3609	2.3609	2.8940	2.8940	6.4914	6.4914	5.2144	5.2144
C3	1.5203	2.7094		3.6780	2.3597	1.4130	4.4988	2.1576	2.1576	1.1006	1.1006	3.9756	3.9756	2.6221	2.6221
C4	4.7359	6.3262	3.6780		1.5196	2.3864	1.0943	4.8340	4.8340	4.0353	4.0353	1.0934	1.0934	2.1630	2.1630
C5	3.6665	5.0687	2.3597	1.5196		1.4206	2.1546	3.9554	3.9554	2.6464	2.6464	2.1582	2.1582	1.1006	1.1006
O6	2.3608	3.9505	1.4130	2.3864	1.4206		3.3371	2.6168	2.6168	2.0811	2.0811	2.6479	2.6479	2.0711	2.0711
H7	5.6958	7.1994	4.4988	1.0943	2.1546	3.3371		5.8364	5.8364	4.7260	4.7260	1.7772	1.7772	2.4951	2.4951
H8	1.0921	2.3609	2.1576	4.8340	3.9554	2.6168	5.8364		1.7734	3.0653	2.4974	5.0158	4.6908	4.1806	4.5431
H9	1.0921	2.3609	2.1576	4.8340	3.9554	2.6168	5.8364	1.7734		2.4974	3.0653	4.6908	5.0158	4.5431	4.1806
H10	2.1560	2.8940	1.1006	4.0353	2.6464	2.0811	4.7260	3.0653	2.4974		1.7813	4.2184	4.5786	3.0116	2.4276
H11	2.1560	2.8940	1.1006	4.0353	2.6464	2.0811	4.7260	2.4974	3.0653	1.7813		4.5786	4.2184	2.4276	3.0116
H12	4.8426	6.4914	3.9756	1.0934	2.1582	2.6479	1.7772	5.0158	4.6908	4.2184	4.5786		1.7791	3.0715	2.5023
H13	4.8426	6.4914	3.9756	1.0934	2.1582	2.6479	1.7772	4.6908	5.0158	4.5786	4.2184	1.7791		2.5023	3.0715
H14	4.0046	5.2144	2.6221	2.1630	1.1006	2.0711	2.4951	4.1806	4.5431	3.0116	2.4276	3.0715	2.5023		1.7832
H15	4.0046	5.2144	2.6221	2.1630	1.1006	2.0711	2.4951	4.5431	4.1806	2.4276	3.0116	2.5023	3.0715	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	107.126	C1	C3	H10	109.659
C1	C3	H11	109.659	Cl2	C1	C3	110.443
Cl2	C1	H8	108.593	Cl2	C1	H9	108.593
C3	C1	H8	110.292	C3	C1	H9	110.292
C3	O6	C5	112.763	C4	C5	O6	108.473
C4	C5	H14	110.258	C4	C5	H15	110.258
C5	C4	H7	109.968	C5	C4	H12	110.309
C5	C4	H13	110.309	O6	C3	H10	111.169
O6	C3	H11	111.169	O6	C5	H14	109.818
O6	C5	H15	109.818	H7	C4	H12	108.656
H7	C4	H13	108.656	H8	C1	H9	108.573
H10	C3	H11	108.052	H12	C4	H13	108.899
H14	C5	H15	108.213

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

using model chemistry: PBE1PBE/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	-0.454
2	Cl	-0.068
3	C	-0.052
4	C	-0.536
5	C	-0.065
6	O	-0.476
7	H	0.175
8	H	0.232
9	H	0.232
10	H	0.167
11	H	0.167
12	H	0.188
13	H	0.188
14	H	0.152
15	H	0.152

	x	y	z	Total
	2.126	-0.307	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	10.539	-1.406	0.000
y	-1.406	7.860	0.000
z	0.000	0.000	6.873

<r²>	363.202
(<r²>)^1/2	19.058

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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