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	hartrees
Energy at 0K	-693.387893
Energy at 298.15K	-693.398175
HF Energy	-693.387893
Nuclear repulsion energy	289.807997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2990	25.13
2	A'	3095	2979	14.34
3	A'	3040	2927	18.02
4	A'	2982	2871	55.38
5	A'	2966	2855	34.01
6	A'	1533	1475	2.67
7	A'	1518	1461	4.14
8	A'	1501	1445	4.16
9	A'	1495	1439	2.22
10	A'	1446	1392	9.23
11	A'	1411	1358	7.21
12	A'	1386	1334	22.70
13	A'	1282	1234	19.28
14	A'	1156	1113	82.61
15	A'	1136	1093	191.87
16	A'	1070	1030	1.39
17	A'	1034	996	15.06
18	A'	899	865	15.20
19	A'	749	721	43.82
20	A'	478	460	0.40
21	A'	376	361	2.33
22	A'	264	254	2.84
23	A'	123	119	1.18
24	A"	3154	3036	6.61
25	A"	3111	2995	27.60
26	A"	3012	2899	31.58
27	A"	2991	2879	55.88
28	A"	1485	1429	6.25
29	A"	1302	1253	2.80
30	A"	1299	1251	0.18
31	A"	1217	1171	4.88
32	A"	1179	1135	2.98
33	A"	1059	1019	1.94
34	A"	825	794	0.57
35	A"	803	773	0.30
36	A"	246	237	0.76
37	A"	146	140	7.20
38	A"	84	81	2.13
39	A"	56	54	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.245	0.000
Cl2	-2.667	1.004	0.000
C3	0.000	0.405	0.000
C4	3.239	-1.368	0.000
C5	2.308	-0.172	0.000
O6	0.961	-0.633	0.000
H7	4.280	-1.042	0.000
H8	-1.510	-0.858	0.886
H9	-1.510	-0.858	-0.886
H10	0.116	1.042	-0.886
H11	0.116	1.042	0.886
H12	3.070	-1.983	-0.884
H13	3.070	-1.983	0.884
H14	2.479	0.456	0.884
H15	2.479	0.456	-0.884

	C1	Cl2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.7990	1.5181	4.7459	3.6802	2.3653	5.7083	1.0862	1.0862	2.1574	2.1574	4.8515	4.8515	4.0126	4.0126
Cl2	1.7990		2.7330	6.3644	5.1113	3.9804	7.2421	2.3646	2.3646	2.9208	2.9208	6.5283	6.5283	5.2496	5.2496
C3	1.5181	2.7330		3.6927	2.3787	1.4152	4.5185	2.1585	2.1585	1.0967	1.0967	3.9890	3.9890	2.6323	2.6323
C4	4.7459	6.3644	3.6927		1.5158	2.3934	1.0909	4.8576	4.8576	4.0424	4.0424	1.0898	1.0898	2.1645	2.1645
C5	3.6802	5.1113	2.3787	1.5158		1.4232	2.1562	3.9782	3.9782	2.6567	2.6567	2.1545	2.1545	1.0978	1.0978
O6	2.3653	3.9804	1.4152	2.3934	1.4232		3.3442	2.6344	2.6344	2.0745	2.0745	2.6553	2.6553	2.0667	2.0667
H7	5.7083	7.2421	4.5185	1.0909	2.1562	3.3442		5.8603	5.8603	4.7397	4.7397	1.7691	1.7691	2.5042	2.5042
H8	1.0862	2.3646	2.1585	4.8576	3.9782	2.6344	5.8603		1.7719	3.0644	2.5004	5.0373	4.7162	4.1992	4.5570
H9	1.0862	2.3646	2.1585	4.8576	3.9782	2.6344	5.8603	1.7719		2.5004	3.0644	4.7162	5.0373	4.5570	4.1992
H10	2.1574	2.9208	1.0967	4.0424	2.6567	2.0745	4.7397	3.0644	2.5004		1.7712	4.2277	4.5830	3.0093	2.4339
H11	2.1574	2.9208	1.0967	4.0424	2.6567	2.0745	4.7397	2.5004	3.0644	1.7712		4.5830	4.2277	2.4339	3.0093
H12	4.8515	6.5283	3.9890	1.0898	2.1545	2.6553	1.7691	5.0373	4.7162	4.2277	4.5830		1.7674	3.0696	2.5094
H13	4.8515	6.5283	3.9890	1.0898	2.1545	2.6553	1.7691	4.7162	5.0373	4.5830	4.2277	1.7674		2.5094	3.0696
H14	4.0126	5.2496	2.6323	2.1645	1.0978	2.0667	2.5042	4.1992	4.5570	3.0093	2.4339	3.0696	2.5094		1.7683
H15	4.0126	5.2496	2.6323	2.1645	1.0978	2.0667	2.5042	4.5570	4.1992	2.4339	3.0093	2.5094	3.0696	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O6	107.430	C1	C3	H10	110.147
C1	C3	H11	110.147	Cl2	C1	C3	110.671
Cl2	C1	H8	107.501	Cl2	C1	H9	107.501
C3	C1	H8	110.868	C3	C1	H9	110.868
C3	O6	C5	113.867	C4	C5	O6	109.009
C4	C5	H14	110.806	C4	C5	H15	110.806
C5	C4	H7	110.561	C5	C4	H12	110.490
C5	C4	H13	110.490	O6	C3	H10	110.715
O6	C3	H11	110.715	O6	C5	H14	109.449
O6	C5	H15	109.449	H7	C4	H12	108.434
H7	C4	H13	108.434	H8	C1	H9	109.310
H10	C3	H11	107.704	H12	C4	H13	108.359
H14	C5	H15	107.295

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.080
2	Cl	-0.174
3	C	0.026
4	C	-0.233
5	C	0.035
6	O	-0.327
7	H	0.075
8	H	0.117
9	H	0.117
10	H	0.073
11	H	0.073
12	H	0.085
13	H	0.085
14	H	0.065
15	H	0.065

	x	y	z	Total
	2.015	-0.257	0.000	2.031
CHELPG
AIM
ESP

	x	y	z
x	12.530	-1.577	0.000
y	-1.577	9.544	0.000
z	0.000	0.000	8.270

<r²>	367.630
(<r²>)^1/2	19.174

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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