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

	hartrees
Energy at 0K	-277.749885
Energy at 298.15K
HF Energy	-277.002228
Nuclear repulsion energy	125.478445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3073	2965
2	A_g	1534	1480
3	A_g	1488	1436
4	A_g	1111	1071
5	A_g	1091	1052
6	A_g	464	448
7	A_u	3146	3035
8	A_u	1261	1216
9	A_u	826	797
10	A_u	132	127
11	B_g	3121	3011
12	B_g	1314	1268
13	B_g	1198	1156
14	B_u	3077	2968
15	B_u	1541	1487
16	B_u	1384	1335
17	B_u	1101	1062
18	B_u	282	272

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.630	0.000
C2	-0.426	-0.630	0.000
F3	-0.426	1.725	0.000
F4	0.426	-1.725	0.000
H5	1.055	0.669	0.896
H6	1.055	0.669	-0.896
H7	-1.055	-0.669	0.896
H8	-1.055	-0.669	-0.896

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5210	1.3877	2.3554	1.0956	1.0956	2.1641	2.1641
C2	1.5210		2.3554	1.3877	2.1641	2.1641	1.0956	1.0956
F3	1.3877	2.3554		3.5545	2.0283	2.0283	2.6325	2.6325
F4	2.3554	1.3877	3.5545		2.6325	2.6325	2.0283	2.0283
H5	1.0956	2.1641	2.0283	2.6325		1.7920	2.4984	3.0747
H6	1.0956	2.1641	2.0283	2.6325	1.7920		3.0747	2.4984
H7	2.1641	1.0956	2.6325	2.0283	2.4984	3.0747		1.7920
H8	2.1641	1.0956	2.6325	2.0283	3.0747	2.4984	1.7920

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	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	F4	108.064	C1	C2	H7	110.540
C1	C2	H8	110.540	C2	C1	F3	108.064
C2	C1	H5	110.540	C2	C1	H6	110.540
F3	C1	H5	108.957	F3	C1	H6	108.957
F4	C2	H7	108.957	F4	C2	H8	108.957
H5	C1	H6	109.735	H7	C2	H8	109.735

	hartrees
Energy at 0K	-277.750130
Energy at 298.15K
HF Energy	-277.001978
Nuclear repulsion energy	127.663041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3115	3005
2	A	3065	2956
3	A	1514	1461
4	A	1472	1420
5	A	1321	1274
6	A	1149	1109
7	A	1144	1103
8	A	887	856
9	A	328	316
10	A	155	149
11	B	3127	3017
12	B	3053	2945
13	B	1511	1458
14	B	1426	1376
15	B	1283	1238
16	B	1114	1075
17	B	919	886
18	B	501	484

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.707	0.514
C2	-0.266	-0.707	0.514
F3	-0.266	1.417	-0.550
F4	0.266	-1.417	-0.550
H5	-0.022	1.209	1.447
H6	1.358	0.700	0.416
H7	0.022	-1.209	1.447
H8	-1.358	-0.700	0.416

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5113	1.3853	2.3760	1.0982	1.0962	2.1453	2.1508
C2	1.5113		2.3760	1.3853	2.1453	2.1508	1.0982	1.0962
F3	1.3853	2.3760		2.8843	2.0226	2.0214	3.3119	2.5705
F4	2.3760	1.3853	2.8843		3.3119	2.5705	2.0226	2.0214
H5	1.0982	2.1453	2.0226	3.3119		1.7964	2.4183	2.5473
H6	1.0962	2.1508	2.0214	2.5705	1.7964		2.5473	3.0550
H7	2.1453	1.0982	3.3119	2.0226	2.4183	2.5473		1.7964
H8	2.1508	1.0962	2.5705	2.0214	2.5473	3.0550	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.153	C1	C2	H7	109.577
C1	C2	H8	110.136	C2	C1	F3	110.153
C2	C1	H5	109.577	C2	C1	H6	110.136
F3	C1	H5	108.508	F3	C1	H6	108.535
F4	C2	H7	108.508	F4	C2	H8	108.535
H5	C1	H6	109.904	H7	C2	H8	109.904

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)