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	hartrees
Energy at 0K
Energy at 298.15K	-0.033367
HF Energy	-0.033367
Nuclear repulsion energy	93.557076

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'	3104	2960	21.28	15.86	0.17	0.29
2	A'	3085	2942	0.29	260.03	0.16	0.28
3	A'	1385	1321	2.24	51.14	0.65	0.79
4	A'	1377	1313	8.19	0.57	0.64	0.78
5	A'	1291	1231	5.69	83.36	0.43	0.61
6	A'	1237	1180	0.66	22.42	0.75	0.86
7	A'	1217	1160	16.24	8.42	0.27	0.42
8	A'	833	795	64.88	40.22	0.42	0.59
9	A'	710	677	32.79	40.83	0.41	0.58
10	A'	267	255	0.54	7.91	0.44	0.61
11	A'	207	197	3.79	0.65	0.57	0.73
12	A"	3047	2906	42.12	1.77	0.75	0.86
13	A"	3024	2884	0.09	226.73	0.75	0.86
14	A"	1182	1127	0.36	31.80	0.75	0.86
15	A"	1057	1008	1.01	1.18	0.75	0.86
16	A"	917	875	0.00	32.34	0.75	0.86
17	A"	753	718	3.09	1.68	0.75	0.86
18	A"	75	71	4.03	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	1.255	-0.222	0.000
Br3	-1.586	-0.484	0.000
Cl4	2.673	0.814	0.000
H5	-0.055	1.253	0.908
H6	-0.055	1.253	-0.908
H7	1.328	-0.860	0.914
H8	1.328	-0.860	-0.914

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5040	1.9256	2.6811	1.1158	1.1158	2.1800	2.1800
C2	1.5040		2.8531	1.7563	2.1715	2.1715	1.1172	1.1172
Br3	1.9256	2.8531		4.4528	2.4876	2.4876	3.0772	3.0772
Cl4	2.6811	1.7563	4.4528		2.9087	2.9087	2.3340	2.3340
H5	1.1158	2.1715	2.4876	2.9087		1.8169	2.5254	3.1142
H6	1.1158	2.1715	2.4876	2.9087	1.8169		3.1142	2.5254
H7	2.1800	1.1172	3.0772	2.3340	2.5254	3.1142		1.8278
H8	2.1800	1.1172	3.0772	2.3340	3.1142	2.5254	1.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.402	C1	C2	H7	111.695
C1	C2	H8	111.695	C2	C1	Br3	112.006
C2	C1	Cl4	37.877	C2	C1	H6	111.103
Br3	C1	H5	106.706	Br3	C1	H6	106.706
Cl4	C2	H7	106.504	Cl4	C2	H8	106.504
H5	C1	H6	109.006	H7	C2	H8	109.783

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

using model chemistry: AM1

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	-0.032300
HF Energy	-0.032252
Nuclear repulsion energy	94.527289

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	3096	2952	18.86	76.71	0.31	0.47
2	A	3083	2940	10.42	228.60	0.06	0.12
3	A	3034	2893	24.30	114.94	0.75	0.86
4	A	3024	2883	8.56	199.13	0.74	0.85
5	A	1379	1315	5.05	24.29	0.47	0.64
6	A	1377	1313	4.46	53.89	0.74	0.85
7	A	1289	1229	27.71	19.99	0.39	0.57
8	A	1259	1200	19.77	23.10	0.49	0.66
9	A	1219	1163	2.54	16.27	0.63	0.77
10	A	1125	1072	5.48	37.75	0.74	0.85
11	A	1073	1023	5.90	20.95	0.74	0.85
12	A	922	879	3.48	19.55	0.64	0.78
13	A	864	823	26.88	20.32	0.66	0.79
14	A	750	716	23.62	19.06	0.48	0.65
15	A	621	592	14.84	36.05	0.34	0.51
16	A	403	384	3.96	5.67	0.74	0.85
17	A	230	219	0.66	1.84	0.45	0.62
18	A	66	63	0.64	3.22	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.072	-0.373
C2	1.294	0.879	0.392
Br3	-1.352	-0.218	0.036
Cl4	2.152	-0.571	-0.085
H5	-0.415	2.073	-0.127
H6	0.191	1.010	-1.473
H7	1.986	1.735	0.190
H8	1.113	0.799	1.492

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5033	1.9225	2.7110	1.1168	1.1160	2.1545	2.1808
C2	1.5033		2.8866	1.7510	2.1490	2.1708	1.1189	1.1173
Br3	1.9225	2.8866		3.5237	2.4798	2.4824	3.8700	3.0376
Cl4	2.7110	1.7510	3.5237		3.6855	2.8755	2.3286	2.3330
H5	1.1168	2.1490	2.4798	3.6855		1.8189	2.4453	2.5651
H6	1.1160	2.1708	2.4824	2.8755	1.8189		2.5518	3.1116
H7	2.1545	1.1189	3.8700	2.3286	2.4453	2.5518		1.8259
H8	2.1808	1.1173	3.0376	2.3330	2.5651	3.1116	1.8259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.604	C1	C2	H7	109.631
C1	C2	H8	111.804	C2	C1	Br3	114.277
C2	C1	Cl4	36.604	C2	C1	H6	111.084
Br3	C1	H5	106.314	Br3	C1	H6	106.530
Cl4	C2	H7	106.372	Cl4	C2	H8	106.762
H5	C1	H6	109.099	H7	C2	H8	109.472

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

using model chemistry: AM1

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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