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	hartrees
Energy at 0K	-687.580282
Energy at 298.15K	-687.590787
Nuclear repulsion energy	286.499991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3016	7.50
2	A'	3277	2968	28.10
3	A'	3214	2911	15.06
4	A'	3212	2909	25.98
5	A'	3184	2883	30.17
6	A'	1711	1550	1.79
7	A'	1697	1537	6.07
8	A'	1673	1515	5.44
9	A'	1640	1485	9.83
10	A'	1586	1436	4.96
11	A'	1574	1425	8.13
12	A'	1516	1373	49.34
13	A'	1383	1252	43.66
14	A'	1255	1136	108.63
15	A'	1221	1106	144.96
16	A'	1123	1017	1.43
17	A'	1064	964	8.87
18	A'	948	858	14.65
19	A'	714	647	105.81
20	A'	488	442	1.51
21	A'	378	342	5.04
22	A'	270	244	6.10
23	A'	123	111	2.48
24	A"	3410	3088	1.41
25	A"	3290	2980	32.46
26	A"	3253	2946	38.03
27	A"	3214	2911	40.92
28	A"	1656	1500	5.63
29	A"	1439	1303	0.40
30	A"	1432	1296	0.27
31	A"	1318	1194	10.28
32	A"	1286	1164	3.74
33	A"	1126	1020	1.29
34	A"	919	832	0.94
35	A"	882	799	0.75
36	A"	256	232	2.08
37	A"	157	142	15.56
38	A"	93	84	4.23
39	A"	59	53	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	-0.303	0.000
Cl2	-2.731	0.955	0.000
C3	0.000	0.454	0.000
C4	3.242	-1.363	0.000
C5	2.363	-0.118	0.000
O6	0.996	-0.576	0.000
H7	4.291	-1.092	0.000
H8	-1.442	-0.890	0.889
H9	-1.442	-0.890	-0.889
H10	0.076	1.079	-0.881
H11	0.076	1.079	0.881
H12	3.029	-1.958	-0.878
H13	3.029	-1.958	0.878
H14	2.551	0.490	0.879
H15	2.551	0.490	-0.879

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8950	1.5162	4.6776	3.6814	2.3257	5.6604	1.0728	1.0728	2.1489	2.1489	4.7295	4.7295	4.0424	4.0424
Cl2	1.8950		2.7768	6.4072	5.2057	4.0290	7.3147	2.4197	2.4197	2.9451	2.9451	6.5140	6.5140	5.3753	5.3753
C3	1.5162	2.7768		3.7164	2.4309	1.4321	4.5611	2.1622	2.1622	1.0829	1.0829	3.9699	3.9699	2.6988	2.6988
C4	4.6776	6.4072	3.7164		1.5246	2.3803	1.0836	4.7912	4.7912	4.0939	4.0939	1.0819	1.0819	2.1642	2.1642
C5	3.6814	5.2057	2.4309	1.5246		1.4418	2.1607	3.9831	3.9831	2.7268	2.7268	2.1452	2.1452	1.0852	1.0852
O6	2.3257	4.0290	1.4321	2.3803	1.4418		3.3356	2.6139	2.6139	2.0877	2.0877	2.6105	2.6105	2.0803	2.0803
H7	5.6604	7.3147	4.5611	1.0836	2.1607	3.3356		5.8053	5.8053	4.8223	4.8223	1.7648	1.7648	2.5107	2.5107
H8	1.0728	2.4197	2.1622	4.7912	3.9831	2.6139	5.8053		1.7775	3.0519	2.4863	4.9245	4.5966	4.2251	4.5801
H9	1.0728	2.4197	2.1622	4.7912	3.9831	2.6139	5.8053	1.7775		2.4863	3.0519	4.5966	4.9245	4.5801	4.2251
H10	2.1489	2.9451	1.0829	4.0939	2.7268	2.0877	4.8223	3.0519	2.4863		1.7622	4.2353	4.5861	3.0937	2.5440
H11	2.1489	2.9451	1.0829	4.0939	2.7268	2.0877	4.8223	2.4863	3.0519	1.7622		4.5861	4.2353	2.5440	3.0937
H12	4.7295	6.5140	3.9699	1.0819	2.1452	2.6105	1.7648	4.9245	4.5966	4.2353	4.5861		1.7564	3.0510	2.4939
H13	4.7295	6.5140	3.9699	1.0819	2.1452	2.6105	1.7648	4.5966	4.9245	4.5861	4.2353	1.7564		2.4939	3.0510
H14	4.0424	5.3753	2.6988	2.1642	1.0852	2.0803	2.5107	4.2251	4.5801	3.0937	2.5440	3.0510	2.4939		1.7588
H15	4.0424	5.3753	2.6988	2.1642	1.0852	2.0803	2.5107	4.5801	4.2251	2.5440	3.0937	2.4939	3.0510	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	104.115	C1	C3	H10	110.431
C1	C3	H11	110.431	Cl2	C1	C3	108.475
Cl2	C1	H8	105.890	Cl2	C1	H9	105.890
C3	C1	H8	112.130	C3	C1	H9	112.130
C3	O6	C5	115.526	C4	C5	O6	106.688
C4	C5	H14	110.923	C4	C5	H15	110.923
C5	C4	H7	110.739	C5	C4	H12	109.602
C5	C4	H13	109.602	O6	C3	H10	111.456
O6	C3	H11	111.456	O6	C5	H14	110.023
O6	C5	H15	110.023	H7	C4	H12	109.170
H7	C4	H13	109.170	H8	C1	H9	111.870
H10	C3	H11	108.900	H12	C4	H13	108.522
H14	C5	H15	108.264

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	-0.538	-0.017	-0.095
2	Cl	-0.117	-0.304	-0.286
3	C	-0.048	0.291	0.196
4	C	-0.608	-0.336	-0.352
5	C	-0.073	0.452	0.386
6	O	-0.657	-0.585	-0.526
7	H	0.199	0.072	0.083
8	H	0.289	0.124	0.152
9	H	0.289	0.124	0.152
10	H	0.216	0.021	0.054
11	H	0.216	0.021	0.054
12	H	0.223	0.100	0.105
13	H	0.223	0.100	0.105
14	H	0.193	-0.031	-0.013
15	H	0.193	-0.031	-0.013

	x	y	z	Total
	3.121	-0.383	0.000	3.145
CHELPG	3.114	-0.414	0.000	3.141
AIM
ESP	3.116	-0.418	0.000	3.144

	x	y	z
x	10.033	-1.914	0.000
y	-1.914	7.196	0.000
z	0.000	0.000	5.914

<r²>	375.688
(<r²>)^1/2	19.383

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

using model chemistry: HF/3-21G

States and conformations

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