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	hartrees
Energy at 0K
Energy at 298.15K	-0.012737
HF Energy	-0.012737
Nuclear repulsion energy	91.583233

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_g	3089	2945	0.00	270.39	0.17	0.28
2	A_g	1387	1322	0.00	52.10	0.59	0.75
3	A_g	1271	1212	0.00	166.75	0.43	0.60
4	A_g	1240	1182	0.00	14.22	0.47	0.64
5	A_g	710	677	0.00	97.24	0.41	0.58
6	A_g	202	192	0.00	7.82	0.43	0.60
7	A_u	3048	2906	51.42	0.00	0.00	0.00
8	A_u	1033	985	1.01	0.00	0.00	0.00
9	A_u	738	704	4.37	0.00	0.00	0.00
10	A_u	72	68	3.28	0.00	0.00	0.00
11	B_g	3025	2884	0.00	225.93	0.75	0.86
12	B_g	1185	1130	0.00	28.89	0.75	0.86
13	B_g	873	832	0.00	42.23	0.75	0.86
14	B_u	3106	2961	26.12	0.00	0.00	0.00
15	B_u	1377	1313	13.74	0.00	0.00	0.00
16	B_u	1203	1147	18.87	0.00	0.00	0.00
17	B_u	682	650	56.22	0.00	0.00	0.00
18	B_u	188	180	3.38	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.470	0.584	0.000
C2	-0.470	-0.584	0.000
Br3	-0.470	2.268	0.000
Br4	0.470	-2.268	0.000
H5	1.117	0.587	0.909
H6	1.117	0.587	-0.909
H7	-1.117	-0.587	0.909
H8	-1.117	-0.587	-0.909

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5002	1.9281	2.8522	1.1159	1.1159	2.1720	2.1720
C2	1.5002		2.8522	1.9281	2.1720	2.1720	1.1159	1.1159
Br3	1.9281	2.8522		4.6319	2.4843	2.4843	3.0647	3.0647
Br4	2.8522	1.9281	4.6319		3.0647	3.0647	2.4843	2.4843
H5	1.1159	2.1720	2.4843	3.0647		1.8187	2.5233	3.1104
H6	1.1159	2.1720	2.4843	3.0647	1.8187		3.1104	2.5233
H7	2.1720	1.1159	3.0647	2.4843	2.5233	3.1104		1.8187
H8	2.1720	1.1159	3.0647	2.4843	3.1104	2.5233	1.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.998	C1	C2	H7	111.395
C1	C2	H8	111.395	C2	C1	Br3	111.998
C2	C1	H5	111.395	C2	C1	H6	111.395
Br3	C1	H5	106.319	Br3	C1	H6	106.319
Br4	C2	H7	106.319	Br4	C2	H8	106.319
H5	C1	H6	109.152	H7	C2	H8	109.152

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: AM1

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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	-0.012100
HF Energy	-0.012132
Nuclear repulsion energy	92.681951

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	3089	2945	16.50	270.24	0.05	0.10
2	A	3025	2884	9.50	212.31	0.74	0.85
3	A	1382	1318	3.01	28.28	0.43	0.60
4	A	1274	1214	10.92	41.91	0.31	0.47
5	A	1217	1161	3.45	15.84	0.50	0.67
6	A	1112	1060	3.07	38.81	0.75	0.86
7	A	870	829	3.16	30.77	0.68	0.81
8	A	606	577	13.88	37.08	0.17	0.28
9	A	205	195	0.54	1.65	0.51	0.67
10	A	55	52	0.25	2.87	0.74	0.85
11	B	3097	2953	19.49	48.67	0.75	0.86
12	B	3034	2893	30.68	114.59	0.75	0.86
13	B	1379	1315	7.97	55.70	0.75	0.86
14	B	1251	1193	28.21	20.24	0.75	0.86
15	B	1052	1003	3.65	21.86	0.75	0.86
16	B	817	779	10.45	7.02	0.75	0.86
17	B	639	609	12.45	33.54	0.75	0.86
18	B	370	352	3.61	7.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.696	1.199
C2	-0.279	-0.696	1.199
Br3	-0.279	1.762	-0.300
Br4	0.279	-1.762	-0.300
H5	-0.065	1.236	2.116
H6	1.395	0.686	1.185
H7	0.065	-1.236	2.116
H8	-1.395	-0.686	1.185

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5003	1.9222	2.8795	1.1173	1.1162	2.1489	2.1714
C2	1.5003		2.8795	1.9222	2.1489	2.1714	1.1173	1.1162
Br3	1.9222	2.8795		3.5681	2.4814	2.4826	3.8650	3.0732
Br4	2.8795	1.9222	3.5681		3.8650	3.0732	2.4814	2.4826
H5	1.1173	2.1489	2.4814	3.8650		1.8164	2.4745	2.5161
H6	1.1162	2.1714	2.4826	3.0732	1.8164		2.5161	3.1097
H7	2.1489	1.1173	3.8650	2.4814	2.4745	2.5161		1.8164
H8	2.1714	1.1162	3.0732	2.4826	2.5161	3.1097	1.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.997	C1	C2	H7	109.484
C1	C2	H8	111.325	C2	C1	Br3	113.997
C2	C1	H5	109.484	C2	C1	H6	111.325
Br3	C1	H5	106.419	Br3	C1	H6	106.553
Br4	C2	H7	106.419	Br4	C2	H8	106.553
H5	C1	H6	108.830	H7	C2	H8	108.830

All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: AM1

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)