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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	-277.754540
Energy at 298.15K
HF Energy	-277.036992
Nuclear repulsion energy	125.972447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	2927	0.00
2	A_g	1560	1459	0.00
3	A_g	1516	1418	0.00
4	A_g	1130	1057	0.00
5	A_g	1110	1038	0.00
6	A_g	471	440	0.00
7	A_u	3204	2997	50.18
8	A_u	1286	1202	5.89
9	A_u	841	786	0.41
10	A_u	123	115	15.29
11	B_g	3180	2974	0.00
12	B_g	1335	1248	0.00
13	B_g	1221	1142	0.00
14	B_u	3135	2931	54.81
15	B_u	1567	1466	3.30
16	B_u	1409	1318	18.42
17	B_u	1128	1055	208.96
18	B_u	292	273	22.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.629	0.000
C2	-0.423	-0.629	0.000
F3	-0.423	1.721	0.000
F4	0.423	-1.721	0.000
H5	1.049	0.672	0.890
H6	1.049	0.672	-0.890
H7	-1.049	-0.672	0.890
H8	-1.049	-0.672	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5162	1.3815	2.3495	1.0888	1.0888	2.1570	2.1570
C2	1.5162		2.3495	1.3815	2.1570	2.1570	1.0888	1.0888
F3	1.3815	2.3495		3.5439	2.0144	2.0144	2.6288	2.6288
F4	2.3495	1.3815	3.5439		2.6288	2.6288	2.0144	2.0144
H5	1.0888	2.1570	2.0144	2.6288		1.7807	2.4914	3.0624
H6	1.0888	2.1570	2.0144	2.6288	1.7807		3.0624	2.4914
H7	2.1570	1.0888	2.6288	2.0144	2.4914	3.0624		1.7807
H8	2.1570	1.0888	2.6288	2.0144	3.0624	2.4914	1.7807

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

using model chemistry: MP3/TZVP

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	108.263	C1	C2	H7	110.726
C1	C2	H8	110.726	C2	C1	F3	108.263
C2	C1	H5	110.726	C2	C1	H6	110.726
F3	C1	H5	108.680	F3	C1	H6	108.680
F4	C2	H7	108.680	F4	C2	H8	108.680
H5	C1	H6	109.706	H7	C2	H8	109.706

	hartrees
Energy at 0K	-277.755285
Energy at 298.15K
HF Energy	-277.037211
Nuclear repulsion energy	128.038171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	2968	15.90
2	A	3122	2920	34.69
3	A	1536	1437	0.26
4	A	1499	1402	17.67
5	A	1346	1258	2.43
6	A	1173	1097	58.37
7	A	1164	1088	30.37
8	A	899	840	27.13
9	A	331	310	0.16
10	A	153	143	4.43
11	B	3185	2979	37.82
12	B	3113	2911	10.99
13	B	1534	1435	8.42
14	B	1453	1359	13.99
15	B	1308	1224	5.63
16	B	1142	1068	50.89
17	B	937	876	41.64
18	B	512	479	18.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.705	0.508
C2	-0.264	-0.705	0.508
F3	-0.264	1.423	-0.544
F4	0.264	-1.423	-0.544
H5	-0.024	1.198	1.438
H6	1.349	0.704	0.412
H7	0.024	-1.198	1.438
H8	-1.349	-0.704	0.412

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5049	1.3795	2.3738	1.0912	1.0895	2.1312	2.1440
C2	1.5049		2.3738	1.3795	2.1312	2.1440	1.0912	1.0895
F3	1.3795	2.3738		2.8948	2.0095	2.0084	3.2988	2.5723
F4	2.3738	1.3795	2.8948		3.2988	2.5723	2.0095	2.0084
H5	1.0912	2.1312	2.0095	3.2988		1.7838	2.3964	2.5355
H6	1.0895	2.1440	2.0084	2.5723	1.7838		2.5355	3.0440
H7	2.1312	1.0912	3.2988	2.0095	2.3964	2.5355		1.7838
H8	2.1440	1.0895	2.5723	2.0084	2.5355	3.0440	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.692	C1	C2	H7	109.321
C1	C2	H8	110.442	C2	C1	F3	110.692
C2	C1	H5	109.321	C2	C1	H6	110.442
F3	C1	H5	108.280	F3	C1	H6	108.296
F4	C2	H7	108.280	F4	C2	H8	108.296
H5	C1	H6	109.772	H7	C2	H8	109.772

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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