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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	-277.672076
Energy at 298.15K	-277.677163
HF Energy	-276.995436
Nuclear repulsion energy	125.717678

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.630	0.000
C2	-0.422	-0.630	0.000
F3	-0.422	1.727	0.000
F4	0.422	-1.727	0.000
H5	1.052	0.663	0.892
H6	1.052	0.663	-0.892
H7	-1.052	-0.663	0.892
H8	-1.052	-0.663	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5158	1.3844	2.3569	1.0926	1.0926	2.1538	2.1538
C2	1.5158		2.3569	1.3844	2.1538	2.1538	1.0926	1.0926
F3	1.3844	2.3569		3.5560	2.0248	2.0248	2.6281	2.6281
F4	2.3569	1.3844	3.5560		2.6281	2.6281	2.0248	2.0248
H5	1.0926	2.1538	2.0248	2.6281		1.7840	2.4871	3.0607
H6	1.0926	2.1538	2.0248	2.6281	1.7840		3.0607	2.4871
H7	2.1538	1.0926	2.6281	2.0248	2.4871	3.0607		1.7840
H8	2.1538	1.0926	2.6281	2.0248	3.0607	2.4871	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.629	C1	C2	H7	110.274
C1	C2	H8	110.274	C2	C1	F3	108.629
C2	C1	H5	110.274	C2	C1	H6	110.274
F3	C1	H5	109.092	F3	C1	H6	109.092
F4	C2	H7	109.092	F4	C2	H8	109.092
H5	C1	H6	109.451	H7	C2	H8	109.451

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

using model chemistry: MP2/6-311G*

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-277.672533
Energy at 298.15K	-277.677729
HF Energy	-276.995122
Nuclear repulsion energy	127.879568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3013	17.52
2	A	3110	2956	37.33
3	A	1544	1467	0.08
4	A	1487	1413	17.64
5	A	1340	1274	1.62
6	A	1167	1109	0.19
7	A	1150	1093	79.15
8	A	898	853	28.12
9	A	335	318	0.35
10	A	157	149	3.84
11	B	3183	3024	41.10
12	B	3101	2947	14.69
13	B	1542	1465	7.82
14	B	1448	1376	10.52
15	B	1295	1231	4.92
16	B	1120	1065	42.17
17	B	927	881	41.07
18	B	509	484	17.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.261	0.706	0.515
C2	-0.261	-0.706	0.515
F3	-0.261	1.413	-0.551
F4	0.261	-1.413	-0.551
H5	-0.028	1.210	1.444
H6	1.351	0.698	0.426
H7	0.028	-1.210	1.444
H8	-1.351	-0.698	0.426

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5059	1.3819	2.3723	1.0952	1.0932	2.1418	2.1397
C2	1.5059		2.3723	1.3819	2.1418	2.1397	1.0952	1.0932
F3	1.3819	2.3723		2.8733	2.0191	2.0158	3.3078	2.5688
F4	2.3723	1.3819	2.8733		3.3078	2.5688	2.0191	2.0158
H5	1.0952	2.1418	2.0191	3.3078		1.7884	2.4200	2.5350
H6	1.0932	2.1397	2.0158	2.5688	1.7884		2.5350	3.0410
H7	2.1418	1.0952	3.3078	2.0191	2.4200	2.5350		1.7884
H8	2.1397	1.0932	2.5688	2.0158	2.5350	3.0410	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.393	C1	C2	H7	109.855
C1	C2	H8	109.809	C2	C1	F3	110.393
C2	C1	H5	109.855	C2	C1	H6	109.809
F3	C1	H5	108.645	F3	C1	H6	108.494
F4	C2	H7	108.645	F4	C2	H8	108.494
H5	C1	H6	109.616	H7	C2	H8	109.616

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

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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