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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	-278.026476
Energy at 298.15K
HF Energy	-277.038894
Nuclear repulsion energy	125.709810

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.622	0.000
C2	-0.427	-0.622	0.000
F3	-0.427	1.723	0.000
F4	0.427	-1.723	0.000
H5	1.049	0.668	0.892
H6	1.049	0.668	-0.892
H7	-1.049	-0.668	0.892
H8	-1.049	-0.668	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5088	1.3926	2.3452	1.0888	1.0888	2.1536	2.1536
C2	1.5088		2.3452	1.3926	2.1536	2.1536	1.0888	1.0888
F3	1.3926	2.3452		3.5500	2.0216	2.0216	2.6267	2.6267
F4	2.3452	1.3926	3.5500		2.6267	2.6267	2.0216	2.0216
H5	1.0888	2.1536	2.0216	2.6267		1.7839	2.4877	3.0612
H6	1.0888	2.1536	2.0216	2.6267	1.7839		3.0612	2.4877
H7	2.1536	1.0888	2.6267	2.0216	2.4877	3.0612		1.7839
H8	2.1536	1.0888	2.6267	2.0216	3.0612	2.4877	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.798	C1	C2	H7	110.976
C1	C2	H8	110.976	C2	C1	F3	107.798
C2	C1	H5	110.976	C2	C1	H6	110.976
F3	C1	H5	108.497	F3	C1	H6	108.497
F4	C2	H7	108.497	F4	C2	H8	108.497
H5	C1	H6	110.003	H7	C2	H8	110.003

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

using model chemistry: MP4=FULL/aug-cc-pVTZ

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	-278.027865
Energy at 298.15K
HF Energy	-277.039493
Nuclear repulsion energy	127.823249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3112	3017
2	A	3072	2977
3	A	1512	1466
4	A	1448	1404
5	A	1310	1270
6	A	1142	1107
7	A	1118	1084
8	A	878	851
9	A	326	316
10	A	148	144
11	B	3124	3028
12	B	3063	2969
13	B	1514	1468
14	B	1408	1365
15	B	1266	1227
16	B	1085	1052
17	B	908	880
18	B	497	482

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.699	0.513
C2	-0.269	-0.699	0.513
F3	-0.269	1.421	-0.546
F4	0.269	-1.421	-0.546
H5	-0.009	1.201	1.441
H6	1.352	0.694	0.399
H7	0.009	-1.201	1.441
H8	-1.352	-0.694	0.399

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4976	1.3902	2.3700	1.0912	1.0896	2.1303	2.1405
C2	1.4976		2.3700	1.3902	2.1303	2.1405	1.0912	1.0896
F3	1.3902	2.3700		2.8931	2.0164	2.0126	3.3019	2.5579
F4	2.3700	1.3902	2.8931		3.3019	2.5579	2.0164	2.0126
H5	1.0912	2.1303	2.0164	3.3019		1.7877	2.4018	2.5461
H6	1.0896	2.1405	2.0126	2.5579	1.7877		2.5461	3.0403
H7	2.1303	1.0912	3.3019	2.0164	2.4018	2.5461		1.7877
H8	2.1405	1.0896	2.5579	2.0126	2.5461	3.0403	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.260	C1	C2	H7	109.757
C1	C2	H8	110.666	C2	C1	F3	110.260
C2	C1	H5	109.757	C2	C1	H6	110.666
F3	C1	H5	108.096	F3	C1	H6	107.888
F4	C2	H7	108.096	F4	C2	H8	107.888
H5	C1	H6	110.119	H7	C2	H8	110.119

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

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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