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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	-277.623726
Energy at 298.15K
HF Energy	-276.943019
Nuclear repulsion energy	124.785663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3130	3004
2	A_g	1557	1494
3	A_g	1471	1412
4	A_g	1114	1069
5	A_g	1054	1011
6	A_g	456	437
7	A_u	3212	3082
8	A_u	1237	1187
9	A_u	822	788
10	A_u	120	115
11	B_g	3189	3060
12	B_g	1311	1258
13	B_g	1187	1139
14	B_u	3134	3007
15	B_u	1562	1499
16	B_u	1367	1312
17	B_u	1061	1018
18	B_u	280	269

Atom	x (Å)	y (Å)	z (Å)
C1	0.433	0.623	0.000
C2	-0.433	-0.623	0.000
F3	-0.433	1.735	0.000
F4	0.433	-1.735	0.000
H5	1.053	0.677	0.895
H6	1.053	0.677	-0.895
H7	-1.053	-0.677	0.895
H8	-1.053	-0.677	-0.895

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5177	1.4085	2.3585	1.0903	1.0903	2.1677	2.1677
C2	1.5177		2.3585	1.4085	2.1677	2.1677	1.0903	1.0903
F3	1.4085	2.3585		3.5762	2.0319	2.0319	2.6461	2.6461
F4	2.3585	1.4085	3.5762		2.6461	2.6461	2.0319	2.0319
H5	1.0903	2.1677	2.0319	2.6461		1.7896	2.5039	3.0777
H6	1.0903	2.1677	2.0319	2.6461	1.7896		3.0777	2.5039
H7	2.1677	1.0903	2.6461	2.0319	2.5039	3.0777		1.7896
H8	2.1677	1.0903	2.6461	2.0319	3.0777	2.5039	1.7896

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

using model chemistry: CCSD(T)/6-31+G**

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	107.353	C1	C2	H7	111.381
C1	C2	H8	111.381	C2	C1	F3	107.353
C2	C1	H5	111.381	C2	C1	H6	111.381
F3	C1	H5	108.134	F3	C1	H6	108.134
F4	C2	H7	108.134	F4	C2	H8	108.134
H5	C1	H6	110.301	H7	C2	H8	110.301

	hartrees
Energy at 0K	-277.624212
Energy at 298.15K
HF Energy	-276.942852
Nuclear repulsion energy	127.004447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3177	3049
2	A	3116	2990
3	A	1533	1471
4	A	1463	1404
5	A	1306	1254
6	A	1150	1103
7	A	1121	1076
8	A	883	848
9	A	325	312
10	A	149	143
11	B	3189	3060
12	B	3106	2981
13	B	1530	1468
14	B	1421	1363
15	B	1263	1212
16	B	1088	1044
17	B	910	873
18	B	499	479

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.702	0.522
C2	-0.272	-0.702	0.522
F3	-0.272	1.424	-0.554
F4	0.272	-1.424	-0.554
H5	-0.013	1.216	1.444
H6	1.357	0.702	0.407
H7	0.013	-1.216	1.444
H8	-1.357	-0.702	0.407

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5064	1.4047	2.3831	1.0933	1.0911	2.1444	2.1539
C2	1.5064		2.3831	1.4047	2.1444	2.1539	1.0933	1.0911
F3	1.4047	2.3831		2.9000	2.0245	2.0241	3.3232	2.5734
F4	2.3831	1.4047	2.9000		3.3232	2.5734	2.0245	2.0241
H5	1.0933	2.1444	2.0245	3.3232		1.7934	2.4331	2.5614
H6	1.0911	2.1539	2.0241	2.5734	1.7934		2.5614	3.0557
H7	2.1444	1.0933	3.3232	2.0245	2.4331	2.5614		1.7934
H8	2.1539	1.0911	2.5734	2.0241	2.5614	3.0557	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.848	C1	C2	H7	110.139
C1	C2	H8	111.028	C2	C1	F3	109.848
C2	C1	H5	110.139	C2	C1	H6	111.028
F3	C1	H5	107.631	F3	C1	H6	107.732
F4	C2	H7	107.631	F4	C2	H8	107.732
H5	C1	H6	110.371	H7	C2	H8	110.371

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

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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