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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	-277.939397
Energy at 298.15K
HF Energy	-277.049037
Nuclear repulsion energy	125.731929

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.723	0.000
F4	0.425	-1.723	0.000
H5	1.052	0.671	0.891
H6	1.052	0.671	-0.891
H7	-1.052	-0.671	0.891
H8	-1.052	-0.671	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5168	1.3862	2.3514	1.0903	1.0903	2.1595	2.1595
C2	1.5168		2.3514	1.3862	2.1595	2.1595	1.0903	1.0903
F3	1.3862	2.3514		3.5497	2.0204	2.0204	2.6306	2.6306
F4	2.3514	1.3862	3.5497		2.6306	2.6306	2.0204	2.0204
H5	1.0903	2.1595	2.0204	2.6306		1.7820	2.4955	3.0665
H6	1.0903	2.1595	2.0204	2.6306	1.7820		3.0665	2.4955
H7	2.1595	1.0903	2.6306	2.0204	2.4955	3.0665		1.7820
H8	2.1595	1.0903	2.6306	2.0204	3.0665	2.4955	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.105	C1	C2	H7	110.785
C1	C2	H8	110.785	C2	C1	F3	108.105
C2	C1	H5	110.785	C2	C1	H6	110.785
F3	C1	H5	108.747	F3	C1	H6	108.747
F4	C2	H7	108.747	F4	C2	H8	108.747
H5	C1	H6	109.611	H7	C2	H8	109.611

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

using model chemistry: CCSD(T)/Def2TZVPP

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-277.940540
Energy at 298.15K
HF Energy	-277.049543
Nuclear repulsion energy	127.857305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3115	3115
2	A	3066	3066
3	A	1501	1501
4	A	1456	1456
5	A	1315	1315
6	A	1141	1141
7	A	1139	1139
8	A	881	881
9	A	324	324
10	A	152	152
11	B	3127	3127
12	B	3056	3056
13	B	1498	1498
14	B	1417	1417
15	B	1276	1276
16	B	1108	1108
17	B	915	915
18	B	498	498

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.704	0.511
C2	-0.266	-0.704	0.511
F3	-0.266	1.421	-0.547
F4	0.266	-1.421	-0.547
H5	-0.019	1.202	1.441
H6	1.352	0.702	0.411
H7	0.019	-1.202	1.441
H8	-1.352	-0.702	0.411

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5051	1.3843	2.3741	1.0926	1.0909	2.1354	2.1458
C2	1.5051		2.3741	1.3843	2.1354	2.1458	1.0926	1.0909
F3	1.3843	2.3741		2.8917	2.0150	2.0124	3.3039	2.5702
F4	2.3741	1.3843	2.8917		3.3039	2.5702	2.0150	2.0124
H5	1.0926	2.1354	2.0150	3.3039		1.7865	2.4051	2.5430
H6	1.0909	2.1458	2.0124	2.5702	1.7865		2.5430	3.0469
H7	2.1354	1.0926	3.3039	2.0150	2.4051	2.5430		1.7865
H8	2.1458	1.0909	2.5702	2.0124	2.5430	3.0469	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.439	C1	C2	H7	109.557
C1	C2	H8	110.487	C2	C1	F3	110.439
C2	C1	H5	109.557	C2	C1	H6	110.487
F3	C1	H5	108.311	F3	C1	H6	108.204
F4	C2	H7	108.311	F4	C2	H8	108.204
H5	C1	H6	109.803	H7	C2	H8	109.803

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

using model chemistry: CCSD(T)/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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