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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	-5198.036086
Energy at 298.15K	-5198.046265
HF Energy	-5197.746927
Nuclear repulsion energy	407.682913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3042	0.00
2	A_g	1552	1509	0.00
3	A_g	1353	1316	0.00
4	A_g	1044	1015	0.00
5	A_g	686	667	0.00
6	A_g	187	182	0.00
7	A_u	3206	3118	5.23
8	A_u	1161	1129	2.19
9	A_u	772	751	6.81
10	A_u	103	100	3.55
11	B_g	3184	3096	0.00
12	B_g	1359	1321	0.00
13	B_g	947	921	0.00
14	B_u	3137	3050	9.29
15	B_u	1554	1511	13.28
16	B_u	1277	1241	44.62
17	B_u	609	592	34.95
18	B_u	180	175	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.499	0.575	0.000
C2	-0.499	-0.575	0.000
Br3	-0.499	2.324	0.000
Br4	0.499	-2.324	0.000
H5	1.123	0.569	0.896
H6	1.123	0.569	-0.896
H7	-1.123	-0.569	0.896
H8	-1.123	-0.569	-0.896

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5231	2.0142	2.8990	1.0911	1.0911	2.1775	2.1775
C2	1.5231		2.8990	2.0142	2.1775	2.1775	1.0911	1.0911
Br3	2.0142	2.8990		4.7542	2.5522	2.5522	3.0918	3.0918
Br4	2.8990	2.0142	4.7542		3.0918	3.0918	2.5522	2.5522
H5	1.0911	2.1775	2.5522	3.0918		1.7913	2.5170	3.0893
H6	1.0911	2.1775	2.5522	3.0918	1.7913		3.0893	2.5170
H7	2.1775	1.0911	3.0918	2.5522	2.5170	3.0893		1.7913
H8	2.1775	1.0911	3.0918	2.5522	3.0893	2.5170	1.7913

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

using model chemistry: CCD/3-21G

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	109.293	C1	C2	H7	111.737
C1	C2	H8	111.737	C2	C1	Br3	109.293
C2	C1	H5	111.737	C2	C1	H6	111.737
Br3	C1	H5	106.741	Br3	C1	H6	106.741
Br4	C2	H7	106.741	Br4	C2	H8	106.741
H5	C1	H6	110.337	H7	C2	H8	110.337

	hartrees
Energy at 0K	-5198.032444
Energy at 298.15K
HF Energy	-5197.742505
Nuclear repulsion energy	440.985347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3083	0.34
2	A	3113	3026	14.30
3	A	1535	1492	0.15
4	A	1372	1334	17.96
5	A	1231	1197	1.91
6	A	1036	1007	1.33
7	A	917	891	7.86
8	A	548	532	4.26
9	A	228	221	1.02
10	A	79	77	0.25
11	B	3183	3095	4.57
12	B	3104	3018	2.54
13	B	1538	1495	13.99
14	B	1350	1312	48.38
15	B	1177	1145	1.79
16	B	858	834	17.21
17	B	594	578	7.24
18	B	356	346	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.693	1.214
C2	-0.319	-0.693	1.214
Br3	-0.319	1.846	-0.301
Br4	0.319	-1.846	-0.301
H5	0.043	1.227	2.128
H6	1.406	0.636	1.128
H7	-0.043	-1.227	2.128
H8	-1.406	-0.636	1.128

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5262	2.0078	2.9562	1.0943	1.0915	2.1574	2.1796
C2	1.5262		2.9562	2.0078	2.1574	2.1796	1.0943	1.0915
Br3	2.0078	2.9562		3.7459	2.5324	2.5461	3.9266	3.0627
Br4	2.9562	2.0078	3.7459		3.9266	3.0627	2.5324	2.5461
H5	1.0943	2.1574	2.5324	3.9266		1.7912	2.4561	2.5632
H6	1.0915	2.1796	2.5461	3.0627	1.7912		2.5632	3.0863
H7	2.1574	1.0943	3.9266	2.5324	2.4561	2.5632		1.7912
H8	2.1796	1.0915	3.0627	2.5461	2.5632	3.0863	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.835	C1	C2	H7	109.727
C1	C2	H8	111.669	C2	C1	Br3	112.835
C2	C1	H5	109.727	C2	C1	H6	111.669
Br3	C1	H5	105.631	Br3	C1	H6	106.703
Br4	C2	H7	105.631	Br4	C2	H8	106.703
H5	C1	H6	110.065	H7	C2	H8	110.065

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

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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