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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-3110.603100
Energy at 298.15K
HF Energy	-3109.971828
Nuclear repulsion energy	286.957529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	197	190	6.31
2	A'	252	243	0.75
3	A'	661	636	50.89
4	A'	757	729	24.00
5	A'	1091	1051	1.24
6	A'	1232	1187	44.98
7	A'	1327	1279	1.09
8	A'	1476	1422	5.49
9	A'	1483	1429	0.47
10	A'	3116	3002	2.80
11	A'	3125	3011	8.54
12	A"	110	106	5.48
13	A"	763	735	1.79
14	A"	984	948	0.18
15	A"	1131	1090	1.62
16	A"	1289	1242	0.02
17	A"	3179	3063	0.33
18	A"	3202	3085	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.236	-0.239	0.000
Br3	-1.600	-0.488	0.000
Cl4	2.714	0.811	0.000
H5	-0.053	1.273	0.901
H6	-0.053	1.273	-0.901
H7	1.283	-0.866	0.900
H8	1.283	-0.866	-0.900

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5219	1.9633	2.7190	1.0975	1.0975	2.1800	2.1800
C2	1.5219		2.8471	1.8135	2.1815	2.1815	1.0981	1.0981
Br3	1.9633	2.8471		4.5060	2.5118	2.5118	3.0443	3.0443
Cl4	2.7190	1.8135	4.5060		2.9465	2.9465	2.3816	2.3816
H5	1.0975	2.1815	2.5118	2.9465		1.8030	2.5218	3.0993
H6	1.0975	2.1815	2.5118	2.9465	1.8030		3.0993	2.5218
H7	2.1800	1.0981	3.0443	2.3816	2.5218	3.0993		1.8005
H8	2.1800	1.0981	3.0443	2.3816	3.0993	2.5218	1.8005

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.905	C1	C2	H7	111.602
C1	C2	H8	111.602	C2	C1	Br3	108.898
C2	C1	Cl4	39.123	C2	C1	H6	111.761
Br3	C1	H5	106.860	Br3	C1	H6	106.860
Cl4	C2	H7	107.194	Cl4	C2	H8	107.194
H5	C1	H6	110.445	H7	C2	H8	110.137

	hartrees
Energy at 0K	-3110.600110
Energy at 298.15K
HF Energy	-3109.968074
Nuclear repulsion energy	303.136444

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.106	-0.394
C2	1.283	0.907	0.413
Br3	-1.360	-0.226	0.037
Cl4	2.179	-0.578	-0.088
H5	-0.433	2.084	-0.154
H6	0.197	1.030	-1.473
H7	1.962	1.755	0.238
H8	1.072	0.813	1.487

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5216	1.9576	2.7643	1.1001	1.0982	2.1539	2.1804
C2	1.5216		2.9000	1.8055	2.1572	2.1800	1.1010	1.0987
Br3	1.9576	2.9000		3.5584	2.4969	2.5061	3.8736	3.0158
Cl4	2.7643	1.8055	3.5584		3.7307	2.9039	2.3664	2.3755
H5	1.1001	2.1572	2.4969	3.7307		1.8027	2.4497	2.5641
H6	1.0982	2.1800	2.5061	2.9039	1.8027		2.5636	3.0944
H7	2.1539	1.1010	3.8736	2.3664	2.4497	2.5636		1.8005
H8	2.1804	1.0987	3.0158	2.3755	2.5641	3.0944	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.090	C1	C2	H7	109.379
C1	C2	H8	111.620	C2	C1	Br3	112.321
C2	C1	Cl4	37.243	C2	C1	H6	111.617
Br3	C1	H5	106.063	Br3	C1	H6	106.792
Cl4	C2	H7	106.484	Cl4	C2	H8	107.244
H5	C1	H6	110.176	H7	C2	H8	109.873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3063	1.79
2	A	3162	3047	1.38
3	A	3105	2992	16.05
4	A	3092	2979	8.38
5	A	1468	1414	1.98
6	A	1457	1403	7.92
7	A	1336	1287	19.23
8	A	1301	1253	48.82
9	A	1218	1173	0.99
10	A	1146	1104	1.11
11	A	1064	1025	1.52
12	A	942	908	6.21
13	A	879	847	15.33
14	A	684	659	18.15
15	A	588	567	9.45
16	A	389	374	6.31
17	A	243	234	1.03
18	A	97	93	0.58

All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)