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	hartrees
Energy at 0K
Energy at 298.15K	-0.022285
HF Energy	-0.022285
Nuclear repulsion energy	91.165710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3091	3010	7.41	82.50	0.15	0.26
2	A'	3063	2983	5.56	85.98	0.16	0.27
3	A'	1407	1371	0.04	55.45	0.47	0.64
4	A'	1358	1323	20.36	1.31	0.53	0.69
5	A'	1304	1270	6.78	311.16	0.37	0.54
6	A'	1195	1164	64.31	4.45	0.36	0.53
7	A'	1145	1115	0.30	20.65	0.70	0.83
8	A'	731	712	1.05	233.78	0.36	0.53
9	A'	691	673	76.85	0.87	0.71	0.83
10	A'	258	251	0.53	18.32	0.38	0.55
11	A'	208	203	3.75	1.47	0.57	0.72
12	A"	3048	2969	12.85	48.95	0.75	0.86
13	A"	3003	2925	5.84	79.90	0.75	0.86
14	A"	1117	1088	0.05	21.60	0.75	0.86
15	A"	1044	1017	0.55	0.59	0.75	0.86
16	A"	961	936	0.00	46.17	0.75	0.86
17	A"	791	771	0.89	0.03	0.75	0.86
18	A"	63	61	3.33	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.716	0.000
C2	1.160	-0.223	0.000
Br3	-1.556	-0.464	0.000
Cl4	2.665	0.725	0.000
H5	-0.055	1.356	0.895
H6	-0.055	1.356	-0.895
H7	1.150	-0.878	0.889
H8	1.150	-0.878	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.4928	1.9528	2.6650	1.1008	1.1008	2.1578	2.1578
C2	1.4928		2.7263	1.7789	2.1841	2.1841	1.1046	1.1046
Br3	1.9528	2.7263		4.3850	2.5222	2.5222	2.8781	2.8781
Cl4	2.6650	1.7789	4.3850		2.9323	2.9323	2.3784	2.3784
H5	1.1008	2.1841	2.5222	2.9323		1.7891	2.5382	3.1024
H6	1.1008	2.1841	2.5222	2.9323	1.7891		3.1024	2.5382
H7	2.1578	1.1046	2.8781	2.3784	2.5382	3.1024		1.7789
H8	2.1578	1.1046	2.8781	2.3784	3.1024	2.5382	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.771	C1	C2	H7	111.478
C1	C2	H8	111.478	C2	C1	Br3	103.799
C2	C1	Cl4	39.198	C2	C1	H6	113.869
Br3	C1	H5	108.106	Br3	C1	H6	108.106
Cl4	C2	H7	108.889	Cl4	C2	H8	108.889
H5	C1	H6	108.707	H7	C2	H8	107.272

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

using model chemistry: PM3

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K
Energy at 298.15K	-0.020900
HF Energy	-0.020869
Nuclear repulsion energy	92.150672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3082	3002	9.22	105.59	0.12	0.21
2	A	3052	2973	13.58	101.59	0.11	0.20
3	A	3040	2961	7.66	97.40	0.71	0.83
4	A	2992	2914	9.12	107.41	0.69	0.82
5	A	1397	1361	2.41	52.26	0.37	0.54
6	A	1362	1327	17.66	41.49	0.75	0.86
7	A	1294	1260	37.59	106.26	0.34	0.51
8	A	1222	1190	70.28	22.33	0.56	0.72
9	A	1153	1123	2.74	15.35	0.69	0.81
10	A	1103	1074	1.75	27.23	0.72	0.84
11	A	1059	1032	2.39	15.59	0.73	0.84
12	A	928	903	5.77	42.94	0.48	0.64
13	A	907	883	10.68	17.52	0.75	0.86
14	A	640	623	24.81	62.43	0.72	0.84
15	A	623	607	26.55	72.81	0.14	0.25
16	A	397	386	2.62	7.19	0.75	0.86
17	A	273	266	0.82	4.69	0.48	0.65
18	A	48	47	0.60	6.34	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	1.090	-0.440
C2	1.186	0.837	0.483
Br3	-1.326	-0.222	0.035
Cl4	2.147	-0.539	-0.101
H5	-0.406	2.088	-0.310
H6	0.288	0.946	-1.504
H7	1.851	1.718	0.544
H8	0.839	0.617	1.509

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.4921	1.9533	2.6839	1.1013	1.1015	2.1543	2.1587
C2	1.4921		2.7629	1.7771	2.1739	2.1824	1.1058	1.1055
Br3	1.9533	2.7629		3.4903	2.5108	2.5178	3.7578	2.7509
Cl4	2.6839	1.7771	3.4903		3.6687	2.7618	2.3661	2.3750
H5	1.1013	2.1739	2.5108	3.6687		1.7916	2.4411	2.6498
H6	1.1015	2.1824	2.5178	2.7618	1.7916		2.6891	3.0804
H7	2.1543	1.1058	3.7578	2.3661	2.4411	2.6891		1.7798
H8	2.1587	1.1055	2.7509	2.3750	2.6498	3.0804	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.060	C1	C2	H7	111.171
C1	C2	H8	111.539	C2	C1	Br3	105.849
C2	C1	Cl4	38.459	C2	C1	H6	113.741
Br3	C1	H5	107.253	Br3	C1	H6	107.734
Cl4	C2	H7	108.046	Cl4	C2	H8	108.708
H5	C1	H6	108.850	H7	C2	H8	107.193

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

using model chemistry: PM3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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