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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-5217.847207
Energy at 298.15K	-5217.857347
HF Energy	-5217.558070
Nuclear repulsion energy	407.703697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	2998	0.00
2	A_g	1538	1476	0.00
3	A_g	1345	1291	0.00
4	A_g	1093	1048	0.00
5	A_g	664	637	0.00
6	A_g	185	177	0.00
7	A_u	3211	3081	5.77
8	A_u	1132	1086	2.86
9	A_u	770	739	5.39
10	A_u	104	100	4.82
11	B_g	3191	3061	0.00
12	B_g	1338	1284	0.00
13	B_g	949	910	0.00
14	B_u	3130	3004	10.01
15	B_u	1535	1473	10.91
16	B_u	1266	1215	49.10
17	B_u	580	556	44.32
18	B_u	179	172	6.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.505	0.567	0.000
C2	-0.505	-0.567	0.000
Br3	-0.505	2.319	0.000
Br4	0.505	-2.319	0.000
H5	1.127	0.574	0.900
H6	1.127	0.574	-0.900
H7	-1.127	-0.574	0.900
H8	-1.127	-0.574	-0.900

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5186	2.0230	2.8860	1.0938	1.0938	2.1853	2.1853
C2	1.5186		2.8860	2.0230	2.1853	2.1853	1.0938	1.0938
Br3	2.0230	2.8860		4.7473	2.5533	2.5533	3.0933	3.0933
Br4	2.8860	2.0230	4.7473		3.0933	3.0933	2.5533	2.5533
H5	1.0938	2.1853	2.5533	3.0933		1.8002	2.5292	3.1045
H6	1.0938	2.1853	2.5533	3.0933	1.8002		3.1045	2.5292
H7	2.1853	1.0938	3.0933	2.5533	2.5292	3.1045		1.8002
H8	2.1853	1.0938	3.0933	2.5533	3.1045	2.5292	1.8002

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

using model chemistry: CCD/6-31G

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.309	C1	C2	H7	112.528
C1	C2	H8	112.528	C2	C1	Br3	108.309
C2	C1	H5	112.528	C2	C1	H6	112.528
Br3	C1	H5	106.139	Br3	C1	H6	106.139
Br4	C2	H7	106.139	Br4	C2	H8	106.139
H5	C1	H6	110.753	H7	C2	H8	110.753

	hartrees
Energy at 0K	-5217.843360
Energy at 298.15K
HF Energy	-5217.553296
Nuclear repulsion energy	444.691266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3045	0.55
2	A	3107	2981	17.36
3	A	1523	1461	0.15
4	A	1358	1303	19.94
5	A	1218	1169	1.60
6	A	1070	1026	0.92
7	A	926	889	6.36
8	A	530	509	6.84
9	A	225	216	1.05
10	A	75	72	0.27
11	B	3185	3056	4.98
12	B	3099	2973	3.28
13	B	1520	1459	11.72
14	B	1340	1286	47.13
15	B	1151	1104	2.18
16	B	863	828	15.69
17	B	573	549	8.86
18	B	352	338	5.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.689	1.240
C2	-0.321	-0.689	1.240
Br3	-0.321	1.808	-0.306
Br4	0.321	-1.808	-0.306
H5	0.034	1.248	2.139
H6	1.411	0.642	1.149
H7	-0.034	-1.248	2.139
H8	-1.411	-0.642	1.149

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5211	2.0134	2.9371	1.0969	1.0944	2.1657	2.1866
C2	1.5211		2.9371	2.0134	2.1657	2.1866	1.0969	1.0944
Br3	2.0134	2.9371		3.6719	2.5337	2.5445	3.9246	3.0510
Br4	2.9371	2.0134	3.6719		3.9246	3.0510	2.5337	2.5445
H5	1.0969	2.1657	2.5337	3.9246		1.8005	2.4977	2.5775
H6	1.0944	2.1866	2.5445	3.0510	1.8005		2.5775	3.1001
H7	2.1657	1.0969	3.9246	2.5337	2.4977	2.5775		1.8005
H8	2.1866	1.0944	3.0510	2.5445	2.5775	3.1001	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.647	C1	C2	H7	110.587
C1	C2	H8	112.416	C2	C1	Br3	111.647
C2	C1	H5	110.587	C2	C1	H6	112.416
Br3	C1	H5	105.264	Br3	C1	H6	106.113
Br4	C2	H7	105.264	Br4	C2	H8	106.113
H5	C1	H6	110.498	H7	C2	H8	110.498

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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