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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	-5221.036544
Energy at 298.15K
HF Energy	-5220.845627
Nuclear repulsion energy	416.130027

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	3155	3000	0.00	137.41	0.06	0.11
2	A_g	1518	1443	0.00	10.27	0.68	0.81
3	A_g	1325	1260	0.00	45.90	0.32	0.48
4	A_g	1086	1033	0.00	11.81	0.68	0.81
5	A_g	680	647	0.00	101.76	0.26	0.41
6	A_g	193	184	0.00	5.34	0.26	0.41
7	A_u	3243	3084	0.02	0.00	0.75	0.85
8	A_u	1128	1073	3.97	0.00	0.00	0.00
9	A_u	776	738	3.54	0.00	0.00	0.00
10	A_u	129	123	4.81	0.00	0.00	0.00
11	B_g	3222	3064	0.00	82.58	0.75	0.86
12	B_g	1311	1247	0.00	6.33	0.75	0.86
13	B_g	973	926	0.00	3.93	0.75	0.86
14	B_u	3162	3007	5.56	0.00	0.07	0.13
15	B_u	1513	1438	7.05	0.00	0.00	0.00
16	B_u	1243	1182	69.86	0.00	0.00	0.00
17	B_u	603	573	72.46	0.00	0.00	0.00
18	B_u	176	168	6.98	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.571	0.000
C2	-0.492	-0.571	0.000
Br3	-0.492	2.272	0.000
Br4	0.492	-2.272	0.000
H5	1.114	0.577	0.891
H6	1.114	0.577	-0.891
H7	-1.114	-0.577	0.891
H8	-1.114	-0.577	-0.891

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5079	1.9657	2.8432	1.0862	1.0862	2.1660	2.1660
C2	1.5079		2.8432	1.9657	2.1660	2.1660	1.0862	1.0862
Br3	1.9657	2.8432		4.6499	2.4994	2.4994	3.0493	3.0493
Br4	2.8432	1.9657	4.6499		3.0493	3.0493	2.4994	2.4994
H5	1.0862	2.1660	2.4994	3.0493		1.7816	2.5090	3.0772
H6	1.0862	2.1660	2.4994	3.0493	1.7816		3.0772	2.5090
H7	2.1660	1.0862	3.0493	2.4994	2.5090	3.0772		1.7816
H8	2.1660	1.0862	3.0493	2.4994	3.0772	2.5090	1.7816

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

using model chemistry: B2PLYP=FULL/6-31+G**

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	109.159	C1	C2	H7	112.207
C1	C2	H8	112.207	C2	C1	Br3	109.159
C2	C1	H5	112.207	C2	C1	H6	112.207
Br3	C1	H5	106.365	Br3	C1	H6	106.365
Br4	C2	H7	106.365	Br4	C2	H8	106.365
H5	C1	H6	110.195	H7	C2	H8	110.195

	hartrees
Energy at 0K	-5221.033578
Energy at 298.15K
HF Energy	-5220.842343
Nuclear repulsion energy	449.056480

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	3204	3047	0.00	89.44	0.75	0.86
2	A	3135	2981	14.41	214.99	0.02	0.05
3	A	1503	1429	0.32	4.79	0.72	0.84
4	A	1342	1276	26.38	5.85	0.33	0.50
5	A	1220	1160	2.19	10.54	0.73	0.84
6	A	1063	1011	0.19	2.63	0.70	0.82
7	A	931	885	7.53	7.36	0.24	0.38
8	A	560	533	9.23	22.26	0.06	0.12
9	A	243	231	1.17	1.63	0.17	0.29
10	A	72	69	0.25	0.75	0.72	0.83
11	B	3215	3058	0.32	25.43	0.75	0.86
12	B	3127	2974	2.25	44.06	0.75	0.86
13	B	1497	1423	12.68	12.90	0.75	0.86
14	B	1311	1246	80.45	1.74	0.75	0.86
15	B	1147	1090	2.93	2.62	0.75	0.86
16	B	875	832	17.74	0.89	0.75	0.86
17	B	594	565	17.80	10.48	0.75	0.86
18	B	370	351	6.60	2.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.682	1.171
C2	-0.323	-0.682	1.171
Br3	-0.323	1.817	-0.291
Br4	0.323	-1.817	-0.291
H5	0.061	1.210	2.088
H6	1.403	0.624	1.073
H7	-0.061	-1.210	2.088
H8	-1.403	-0.624	1.073

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5087	1.9606	2.8952	1.0895	1.0867	2.1364	2.1665
C2	1.5087		2.8952	1.9606	2.1364	2.1665	1.0895	1.0867
Br3	1.9606	2.8952		3.6903	2.4850	2.5026	3.8584	2.9972
Br4	2.8952	1.9606	3.6903		3.8584	2.9972	2.4850	2.5026
H5	1.0895	2.1364	2.4850	3.8584		1.7824	2.4223	2.5564
H6	1.0867	2.1665	2.5026	2.9972	1.7824		2.5564	3.0715
H7	2.1364	1.0895	3.8584	2.4850	2.4223	2.5564		1.7824
H8	2.1665	1.0867	2.9972	2.5026	2.5564	3.0715	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.480	C1	C2	H7	109.569
C1	C2	H8	112.152	C2	C1	Br3	112.480
C2	C1	H5	109.569	C2	C1	H6	112.152
Br3	C1	H5	105.538	Br3	C1	H6	106.893
Br4	C2	H7	105.538	Br4	C2	H8	106.893
H5	C1	H6	109.972	H7	C2	H8	109.972

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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