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	hartrees
Energy at 0K	-693.390361
Energy at 298.15K	-693.400675
HF Energy	-693.390361
Nuclear repulsion energy	289.517410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3000	24.48
2	A'	3094	2994	12.49
3	A'	3037	2938	18.02
4	A'	2980	2883	52.97
5	A'	2963	2867	35.79
6	A'	1530	1480	3.24
7	A'	1516	1467	3.66
8	A'	1500	1451	4.13
9	A'	1494	1445	1.99
10	A'	1444	1397	8.74
11	A'	1410	1364	6.23
12	A'	1385	1340	21.13
13	A'	1279	1237	19.36
14	A'	1154	1116	61.86
15	A'	1131	1094	213.37
16	A'	1069	1034	1.35
17	A'	1032	998	15.06
18	A'	896	867	15.80
19	A'	742	718	45.82
20	A'	476	461	0.31
21	A'	375	363	2.27
22	A'	263	255	2.88
23	A'	123	119	1.26
24	A"	3153	3050	4.70
25	A"	3105	3005	26.78
26	A"	3009	2912	28.68
27	A"	2987	2890	53.02
28	A"	1484	1436	6.28
29	A"	1302	1259	2.45
30	A"	1299	1257	0.24
31	A"	1214	1175	4.90
32	A"	1177	1139	2.72
33	A"	1057	1022	1.44
34	A"	825	798	0.62
35	A"	802	776	0.33
36	A"	246	238	0.69
37	A"	149	145	7.11
38	A"	89	86	2.63
39	A"	60	58	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.363	-0.262	0.000
Cl2	-2.676	0.974	0.000
C3	0.000	0.409	0.000
C4	3.244	-1.340	0.000
C5	2.307	-0.148	0.000
O6	0.969	-0.613	0.000
H7	4.282	-1.005	0.000
H8	-1.494	-0.874	0.887
H9	-1.494	-0.874	-0.887
H10	0.099	1.049	-0.886
H11	0.099	1.049	0.886
H12	3.080	-1.956	-0.884
H13	3.080	-1.956	0.884
H14	2.484	0.479	0.884
H15	2.484	0.479	-0.884

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8036	1.5189	4.7313	3.6709	2.3575	5.6931	1.0856	1.0856	2.1542	2.1542	4.8358	4.8358	4.0158	4.0158
Cl2	1.8036		2.7353	6.3567	5.1077	3.9754	7.2342	2.3664	2.3664	2.9146	2.9146	6.5191	6.5191	5.2591	5.2591
C3	1.5189	2.7353		3.6858	2.3730	1.4083	4.5094	2.1598	2.1598	1.0971	1.0971	3.9826	3.9826	2.6376	2.6376
C4	4.7313	6.3567	3.6858		1.5165	2.3889	1.0903	4.8426	4.8426	4.0477	4.0477	1.0897	1.0897	2.1604	2.1604
C5	3.6709	5.1077	2.3730	1.5165		1.4164	2.1531	3.9693	3.9693	2.6628	2.6628	2.1558	2.1558	1.0982	1.0982
O6	2.3575	3.9754	1.4083	2.3889	1.4164		3.3363	2.6301	2.6301	2.0744	2.0744	2.6536	2.6536	2.0664	2.0664
H7	5.6931	7.2342	4.5094	1.0903	2.1531	3.3363		5.8446	5.8446	4.7433	4.7433	1.7692	1.7692	2.4930	2.4930
H8	1.0856	2.3664	2.1598	4.8426	3.9693	2.6301	5.8446		1.7736	3.0625	2.4974	5.0221	4.6996	4.2015	4.5595
H9	1.0856	2.3664	2.1598	4.8426	3.9693	2.6301	5.8446	1.7736		2.4974	3.0625	4.6996	5.0221	4.5595	4.2015
H10	2.1542	2.9146	1.0971	4.0477	2.6628	2.0744	4.7433	3.0625	2.4974		1.7711	4.2326	4.5876	3.0240	2.4521
H11	2.1542	2.9146	1.0971	4.0477	2.6628	2.0744	4.7433	2.4974	3.0625	1.7711		4.5876	4.2326	2.4521	3.0240
H12	4.8358	6.5191	3.9826	1.0897	2.1558	2.6536	1.7692	5.0221	4.6996	4.2326	4.5876		1.7676	3.0672	2.5065
H13	4.8358	6.5191	3.9826	1.0897	2.1558	2.6536	1.7692	4.6996	5.0221	4.5876	4.2326	1.7676		2.5065	3.0672
H14	4.0158	5.2591	2.6376	2.1604	1.0982	2.0664	2.4930	4.2015	4.5595	3.0240	2.4521	3.0672	2.5065		1.7681
H15	4.0158	5.2591	2.6376	2.1604	1.0982	2.0664	2.4930	4.5595	4.2015	2.4521	3.0240	2.5065	3.0672	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	107.230	C1	C3	H10	109.812
C1	C3	H11	109.812	Cl2	C1	C3	110.536
Cl2	C1	H8	107.361	Cl2	C1	H9	107.361
C3	C1	H8	110.952	C3	C1	H9	110.952
C3	O6	C5	114.296	C4	C5	O6	109.032
C4	C5	H14	110.406	C4	C5	H15	110.406
C5	C4	H7	110.301	C5	C4	H12	110.543
C5	C4	H13	110.543	O6	C3	H10	111.175
O6	C3	H11	111.175	O6	C5	H14	109.879
O6	C5	H15	109.879	H7	C4	H12	108.495
H7	C4	H13	108.495	H8	C1	H9	109.549
H10	C3	H11	107.643	H12	C4	H13	108.395
H14	C5	H15	107.225

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

using model chemistry: B3LYPultrafine/aug-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	-0.210
2	Cl	-0.302
3	C	-0.121
4	C	-0.736
5	C	0.027
6	O	-0.438
7	H	0.226
8	H	0.168
9	H	0.168
10	H	0.238
11	H	0.238
12	H	0.173
13	H	0.173
14	H	0.198
15	H	0.198

	x	y	z	Total
	2.113	-0.289	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	13.385	-1.526	0.000
y	-1.526	10.385	0.000
z	0.000	0.000	9.021

<r²>	368.536
(<r²>)^1/2	19.197

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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