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	hartrees
Energy at 0K	-693.031770
Energy at 298.15K	-693.042122
HF Energy	-692.666398
Nuclear repulsion energy	290.493370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3009	23.67
2	A'	3119	2992	13.91
3	A'	3063	2939	17.11
4	A'	3007	2885	53.03
5	A'	2993	2871	32.54
6	A'	1547	1484	2.19
7	A'	1531	1469	3.94
8	A'	1515	1453	3.85
9	A'	1507	1446	2.50
10	A'	1457	1398	10.45
11	A'	1418	1360	8.97
12	A'	1393	1337	23.21
13	A'	1287	1235	19.58
14	A'	1167	1120	102.74
15	A'	1150	1103	158.72
16	A'	1086	1042	2.06
17	A'	1047	1005	15.44
18	A'	906	869	15.12
19	A'	765	734	42.45
20	A'	479	460	0.54
21	A'	378	362	2.38
22	A'	266	255	2.76
23	A'	123	118	1.28
24	A"	3182	3052	5.98
25	A"	3142	3014	25.68
26	A"	3043	2920	29.12
27	A"	3024	2901	56.10
28	A"	1498	1437	6.17
29	A"	1310	1257	3.05
30	A"	1308	1254	0.05
31	A"	1226	1176	5.29
32	A"	1188	1140	2.85
33	A"	1068	1024	1.98
34	A"	830	796	0.45
35	A"	809	776	0.20
36	A"	248	238	0.91
37	A"	151	144	7.24
38	A"	86	82	2.10
39	A"	59	56	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.357	-0.264	0.000
Cl2	-2.653	0.983	0.000
C3	0.000	0.404	0.000
C4	3.226	-1.333	0.000
C5	2.289	-0.148	0.000
O6	0.956	-0.632	0.000
H7	4.261	-0.996	0.000
H8	-1.494	-0.873	0.887
H9	-1.494	-0.873	-0.887
H10	0.106	1.040	-0.886
H11	0.106	1.040	0.886
H12	3.061	-1.948	-0.883
H13	3.061	-1.948	0.883
H14	2.455	0.479	0.884
H15	2.455	0.479	-0.884

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7991	1.5125	4.7056	3.6473	2.3418	5.6652	1.0843	1.0843	2.1508	2.1508	4.8095	4.8095	3.9826	3.9826
Cl2	1.7991		2.7158	6.3189	5.0696	3.9541	7.1918	2.3613	2.3613	2.8990	2.8990	6.4825	6.4825	5.2082	5.2082
C3	1.5125	2.7158		3.6637	2.3540	1.4097	4.4848	2.1558	2.1558	1.0953	1.0953	3.9597	3.9597	2.6099	2.6099
C4	4.7056	6.3189	3.6637		1.5114	2.3757	1.0890	4.8240	4.8240	4.0181	4.0181	1.0881	1.0881	2.1591	2.1591
C5	3.6473	5.0696	2.3540	1.5114		1.4181	2.1469	3.9519	3.9519	2.6373	2.6373	2.1486	2.1486	1.0962	1.0962
O6	2.3418	3.9541	1.4097	2.3757	1.4181		3.3250	2.6162	2.6162	2.0739	2.0739	2.6347	2.6347	2.0647	2.0647
H7	5.6652	7.1918	4.4848	1.0890	2.1469	3.3250		5.8238	5.8238	4.7101	4.7101	1.7680	1.7680	2.4938	2.4938
H8	1.0843	2.3613	2.1558	4.8240	3.9519	2.6162	5.8238		1.7742	3.0594	2.4935	5.0033	4.6798	4.1733	4.5335
H9	1.0843	2.3613	2.1558	4.8240	3.9519	2.6162	5.8238	1.7742		2.4935	3.0594	4.6798	5.0033	4.5335	4.1733
H10	2.1508	2.8990	1.0953	4.0181	2.6373	2.0739	4.7101	3.0594	2.4935		1.7710	4.2017	4.5586	2.9929	2.4140
H11	2.1508	2.8990	1.0953	4.0181	2.6373	2.0739	4.7101	2.4935	3.0594	1.7710		4.5586	4.2017	2.4140	2.9929
H12	4.8095	6.4825	3.9597	1.0881	2.1486	2.6347	1.7680	5.0033	4.6798	4.2017	4.5586		1.7655	3.0626	2.5018
H13	4.8095	6.4825	3.9597	1.0881	2.1486	2.6347	1.7680	4.6798	5.0033	4.5586	4.2017	1.7655		2.5018	3.0626
H14	3.9826	5.2082	2.6099	2.1591	1.0962	2.0647	2.4938	4.1733	4.5335	2.9929	2.4140	3.0626	2.5018		1.7675
H15	3.9826	5.2082	2.6099	2.1591	1.0962	2.0647	2.4938	4.5335	4.1733	2.4140	2.9929	2.5018	3.0626	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	106.470	C1	C3	H10	110.100
C1	C3	H11	110.100	Cl2	C1	C3	109.888
Cl2	C1	H8	107.344	Cl2	C1	H9	107.344
C3	C1	H8	111.163	C3	C1	H9	111.163
C3	O6	C5	112.705	C4	C5	O6	108.337
C4	C5	H14	110.784	C4	C5	H15	110.784
C5	C4	H7	110.244	C5	C4	H12	110.437
C5	C4	H13	110.437	O6	C3	H10	111.147
O6	C3	H11	111.147	O6	C5	H14	109.744
O6	C5	H15	109.744	H7	C4	H12	108.608
H7	C4	H13	108.608	H8	C1	H9	109.791
H10	C3	H11	107.890	H12	C4	H13	108.448
H14	C5	H15	107.444

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

using model chemistry: B2PLYP/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	-0.101
2	Cl	-0.198
3	C	0.051
4	C	-0.282
5	C	0.045
6	O	-0.340
7	H	0.090
8	H	0.130
9	H	0.130
10	H	0.073
11	H	0.073
12	H	0.102
13	H	0.102
14	H	0.063
15	H	0.063

	x	y	z
x	12.195	-1.578	0.000
y	-1.578	9.279	0.000
z	0.000	0.000	7.904

<r²>	365.447
(<r²>)^1/2	19.117

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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