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	hartrees
Energy at 0K	-692.870035
Energy at 298.15K	-692.880187
Nuclear repulsion energy	289.083881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3030	20.53
2	A'	3017	2996	14.58
3	A'	2976	2956	16.67
4	A'	2895	2875	60.69
5	A'	2881	2861	33.27
6	A'	1478	1468	2.74
7	A'	1462	1452	3.44
8	A'	1448	1438	4.57
9	A'	1440	1430	1.90
10	A'	1389	1379	11.08
11	A'	1351	1342	7.93
12	A'	1327	1318	18.51
13	A'	1228	1220	13.72
14	A'	1122	1114	84.22
15	A'	1102	1094	177.56
16	A'	1047	1039	1.78
17	A'	1013	1006	16.74
18	A'	871	865	13.62
19	A'	744	739	37.91
20	A'	463	460	0.39
21	A'	365	362	2.26
22	A'	256	255	2.79
23	A'	118	117	1.20
24	A"	3075	3054	6.60
25	A"	3051	3030	23.57
26	A"	2924	2903	25.44
27	A"	2905	2885	69.05
28	A"	1431	1421	6.87
29	A"	1251	1242	2.37
30	A"	1250	1242	0.23
31	A"	1171	1163	4.77
32	A"	1135	1127	2.94
33	A"	1021	1014	1.86
34	A"	797	791	1.06
35	A"	778	773	0.42
36	A"	239	237	0.64
37	A"	140	139	5.81
38	A"	85	85	2.35
39	A"	54	53	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.373	-0.254	0.000
Cl2	-2.656	1.012	0.000
C3	0.000	0.396	0.000
C4	3.238	-1.355	0.000
C5	2.295	-0.168	0.000
O6	0.954	-0.653	0.000
H7	4.282	-1.011	0.000
H8	-1.519	-0.869	0.894
H9	-1.519	-0.869	-0.894
H10	0.114	1.041	-0.893
H11	0.114	1.041	0.893
H12	3.078	-1.978	-0.891
H13	3.078	-1.978	0.891
H14	2.464	0.468	0.892
H15	2.464	0.468	-0.892

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8023	1.5190	4.7409	3.6689	2.3605	5.7052	1.0955	1.0955	2.1647	2.1647	4.8549	4.8549	4.0044	4.0044
Cl2	1.8023		2.7262	6.3516	5.0895	3.9749	7.2266	2.3732	2.3732	2.9106	2.9106	6.5269	6.5269	5.2248	5.2248
C3	1.5190	2.7262		3.6816	2.3634	1.4180	4.5072	2.1701	2.1701	1.1076	1.1076	3.9873	3.9873	2.6211	2.6211
C4	4.7409	6.3516	3.6816		1.5161	2.3901	1.0987	4.8650	4.8650	4.0372	4.0372	1.0982	1.0982	2.1726	2.1726
C5	3.6689	5.0895	2.3634	1.5161		1.4264	2.1583	3.9798	3.9798	2.6488	2.6488	2.1630	2.1630	1.1085	1.1085
O6	2.3605	3.9749	1.4180	2.3901	1.4264		3.3475	2.6383	2.6383	2.0910	2.0910	2.6567	2.6567	2.0815	2.0815
H7	5.7052	7.2266	4.5072	1.0987	2.1583	3.3475		5.8711	5.8711	4.7306	4.7306	1.7824	1.7824	2.5080	2.5080
H8	1.0955	2.3732	2.1701	4.8650	3.9798	2.6383	5.8711		1.7889	3.0843	2.5132	5.0540	4.7283	4.2012	4.5652
H9	1.0955	2.3732	2.1701	4.8650	3.9798	2.6383	5.8711	1.7889		2.5132	3.0843	4.7283	5.0540	4.5652	4.2012
H10	2.1647	2.9106	1.1076	4.0372	2.6488	2.0910	4.7306	3.0843	2.5132		1.7870	4.2298	4.5906	3.0058	2.4182
H11	2.1647	2.9106	1.1076	4.0372	2.6488	2.0910	4.7306	2.5132	3.0843	1.7870		4.5906	4.2298	2.4182	3.0058
H12	4.8549	6.5269	3.9873	1.0982	2.1630	2.6567	1.7824	5.0540	4.7283	4.2298	4.5906		1.7811	3.0878	2.5215
H13	4.8549	6.5269	3.9873	1.0982	2.1630	2.6567	1.7824	4.7283	5.0540	4.5906	4.2298	1.7811		2.5215	3.0878
H14	4.0044	5.2248	2.6211	2.1726	1.1085	2.0815	2.5080	4.2012	4.5652	3.0058	2.4182	3.0878	2.5215		1.7836
H15	4.0044	5.2248	2.6211	2.1726	1.1085	2.0815	2.5080	4.5652	4.2012	2.4182	3.0058	2.5215	3.0878	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	106.922	C1	C3	H10	110.015
C1	C3	H11	110.015	Cl2	C1	C3	110.038
Cl2	C1	H8	107.437	Cl2	C1	H9	107.437
C3	C1	H8	111.163	C3	C1	H9	111.163
C3	O6	C5	112.387	C4	C5	O6	108.600
C4	C5	H14	110.784	C4	C5	H15	110.784
C5	C4	H7	110.233	C5	C4	H12	110.641
C5	C4	H13	110.641	O6	C3	H10	111.181
O6	C3	H11	111.181	O6	C5	H14	109.769
O6	C5	H15	109.769	H7	C4	H12	108.443
H7	C4	H13	108.443	H8	C1	H9	109.461
H10	C3	H11	107.545	H12	C4	H13	108.368
H14	C5	H15	107.126

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

using model chemistry: PBEPBE/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	-0.114
2	Cl	-0.163
3	C	0.032
4	C	-0.282
5	C	0.028
6	O	-0.260
7	H	0.092
8	H	0.119
9	H	0.119
10	H	0.062
11	H	0.062
12	H	0.100
13	H	0.100
14	H	0.052
15	H	0.052

	x	y	z	Total
	1.953	-0.348	0.000	1.984
CHELPG
AIM
ESP

	x	y	z
x	12.992	-1.681	0.000
y	-1.681	9.746	0.000
z	0.000	0.000	8.291

<r²>	368.333
(<r²>)^1/2	19.192

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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