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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	-277.518006
Energy at 298.15K	-277.523079
HF Energy	-276.920499
Nuclear repulsion energy	125.411067

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.627	0.000
C2	-0.425	-0.627	0.000
F3	-0.425	1.729	0.000
F4	0.425	-1.729	0.000
H5	1.059	0.652	0.891
H6	1.059	0.652	-0.891
H7	-1.059	-0.652	0.891
H8	-1.059	-0.652	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5153	1.3918	2.3567	1.0941	1.0941	2.1527	2.1527
C2	1.5153		2.3567	1.3918	2.1527	2.1527	1.0941	1.0941
F3	1.3918	2.3567		3.5618	2.0388	2.0388	2.6210	2.6210
F4	2.3567	1.3918	3.5618		2.6210	2.6210	2.0388	2.0388
H5	1.0941	2.1527	2.0388	2.6210		1.7823	2.4880	3.0605
H6	1.0941	2.1527	2.0388	2.6210	1.7823		3.0605	2.4880
H7	2.1527	1.0941	2.6210	2.0388	2.4880	3.0605		1.7823
H8	2.1527	1.0941	2.6210	2.0388	3.0605	2.4880	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.250	C1	C2	H7	110.131
C1	C2	H8	110.131	C2	C1	F3	108.250
C2	C1	H5	110.131	C2	C1	H6	110.131
F3	C1	H5	109.619	F3	C1	H6	109.619
F4	C2	H7	109.619	F4	C2	H8	109.619
H5	C1	H6	109.078	H7	C2	H8	109.078

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

using model chemistry: MP2/6-31G*

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	-277.518284
Energy at 298.15K	-277.523464
HF Energy	-276.919764
Nuclear repulsion energy	127.775710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3002	15.52
2	A	3124	2946	35.55
3	A	1570	1481	0.04
4	A	1496	1411	19.83
5	A	1334	1258	0.84
6	A	1180	1113	0.04
7	A	1157	1091	71.44
8	A	915	862	25.79
9	A	333	314	0.49
10	A	150	141	3.34
11	B	3195	3013	42.35
12	B	3114	2937	12.95
13	B	1568	1478	5.00
14	B	1461	1377	13.33
15	B	1289	1215	3.76
16	B	1127	1063	33.30
17	B	937	884	34.90
18	B	509	480	16.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.706	0.522
C2	-0.262	-0.706	0.522
F3	-0.262	1.403	-0.559
F4	0.262	-1.403	-0.559
H5	-0.025	1.210	1.453
H6	1.354	0.692	0.441
H7	0.025	-1.210	1.453
H8	-1.354	-0.692	0.441

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5057	1.3892	2.3700	1.0967	1.0947	2.1431	2.1380
C2	1.5057		2.3700	1.3892	2.1431	2.1380	1.0967	1.0947
F3	1.3892	2.3700		2.8555	2.0343	2.0289	3.3105	2.5655
F4	2.3700	1.3892	2.8555		3.3105	2.5655	2.0343	2.0289
H5	1.0967	2.1431	2.0343	3.3105		1.7869	2.4212	2.5312
H6	1.0947	2.1380	2.0289	2.5655	1.7869		2.5312	3.0407
H7	2.1431	1.0967	3.3105	2.0343	2.4212	2.5312		1.7869
H8	2.1380	1.0947	2.5655	2.0289	2.5312	3.0407	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.842	C1	C2	H7	109.885
C1	C2	H8	109.602	C2	C1	F3	109.842
C2	C1	H5	109.885	C2	C1	H6	109.602
F3	C1	H5	109.270	F3	C1	H6	108.962
F4	C2	H7	109.270	F4	C2	H8	108.962
H5	C1	H6	109.262	H7	C2	H8	109.262

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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