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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	-277.673334
Energy at 298.15K
HF Energy	-276.963034
Nuclear repulsion energy	124.561734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3120	3024	0.00	233.39	0.05	0.10
2	A_g	1516	1470	0.00	6.23	0.75	0.86
3	A_g	1441	1397	0.00	2.90	0.49	0.65
4	A_g	1122	1088	0.00	6.96	0.41	0.58
5	A_g	1041	1009	0.00	12.17	0.33	0.49
6	A_g	454	440	0.00	2.53	0.33	0.50
7	A_u	3206	3108	31.83	0.00	0.75	0.86
8	A_u	1225	1187	4.19	0.00	0.00	0.00
9	A_u	814	789	0.00	0.00	0.00	0.00
10	A_u	124	120	14.11	0.00	0.00	0.00
11	B_g	3185	3087	0.00	96.20	0.75	0.86
12	B_g	1295	1255	0.00	6.12	0.75	0.86
13	B_g	1169	1133	0.00	1.41	0.75	0.86
14	B_u	3123	3027	47.60	0.00	0.05	0.10
15	B_u	1518	1471	3.41	0.00	0.75	0.86
16	B_u	1346	1305	6.70	0.00	0.00	0.00
17	B_u	1052	1019	208.58	0.00	0.00	0.00
18	B_u	278	269	20.98	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.432	0.624	0.000
C2	-0.432	-0.624	0.000
F3	-0.432	1.738	0.000
F4	0.432	-1.738	0.000
H5	1.058	0.676	0.901
H6	1.058	0.676	-0.901
H7	-1.058	-0.676	0.901
H8	-1.058	-0.676	-0.901

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5177	1.4090	2.3622	1.0984	1.0984	2.1729	2.1729
C2	1.5177		2.3622	1.4090	2.1729	2.1729	1.0984	1.0984
F3	1.4090	2.3622		3.5815	2.0388	2.0388	2.6519	2.6519
F4	2.3622	1.4090	3.5815		2.6519	2.6519	2.0388	2.0388
H5	1.0984	2.1729	2.0388	2.6519		1.8015	2.5114	3.0907
H6	1.0984	2.1729	2.0388	2.6519	1.8015		3.0907	2.5114
H7	2.1729	1.0984	2.6519	2.0388	2.5114	3.0907		1.8015
H8	2.1729	1.0984	2.6519	2.0388	3.0907	2.5114	1.8015

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	107.570	C1	C2	H7	111.307
C1	C2	H8	111.307	C2	C1	F3	107.570
C2	C1	H5	111.307	C2	C1	H6	111.307
F3	C1	H5	108.167	F3	C1	H6	108.167
F4	C2	H7	108.167	F4	C2	H8	108.167
H5	C1	H6	110.182	H7	C2	H8	110.182

	hartrees
Energy at 0K	-277.674615
Energy at 298.15K
HF Energy	-276.963522
Nuclear repulsion energy	126.727448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3174	3077	8.71	78.71	0.73	0.84
2	A	3107	3012	36.76	219.72	0.01	0.03
3	A	1486	1440	1.74	1.15	0.74	0.85
4	A	1438	1393	10.81	1.34	0.18	0.31
5	A	1299	1259	2.24	8.07	0.65	0.78
6	A	1141	1106	19.82	2.00	0.58	0.73
7	A	1112	1078	61.75	3.85	0.27	0.42
8	A	876	849	30.93	7.07	0.11	0.20
9	A	320	310	0.49	0.35	0.32	0.48
10	A	152	147	3.66	0.17	0.75	0.86
11	B	3185	3087	24.10	12.69	0.75	0.86
12	B	3099	3004	8.15	29.70	0.75	0.86
13	B	1482	1437	7.77	6.32	0.75	0.86
14	B	1390	1347	7.17	0.00	0.75	0.86
15	B	1253	1214	5.99	2.07	0.75	0.86
16	B	1073	1040	50.53	4.04	0.75	0.86
17	B	894	867	43.87	2.78	0.75	0.86
18	B	492	477	17.14	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.703	0.522
C2	-0.269	-0.703	0.522
F3	-0.269	1.429	-0.555
F4	0.269	-1.429	-0.555
H5	-0.025	1.215	1.452
H6	1.363	0.707	0.415
H7	0.025	-1.215	1.452
H8	-1.363	-0.707	0.415

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5057	1.4057	2.3886	1.1011	1.0992	2.1452	2.1594
C2	1.5057		2.3886	1.4057	2.1452	2.1594	1.1011	1.0992
F3	1.4057	2.3886		2.9073	2.0333	2.0309	3.3319	2.5885
F4	2.3886	1.4057	2.9073		3.3319	2.5885	2.0333	2.0309
H5	1.1011	2.1452	2.0333	3.3319		1.8051	2.4296	2.5606
H6	1.0992	2.1594	2.0309	2.5885	1.8051		2.5606	3.0707
H7	2.1452	1.1011	3.3319	2.0333	2.4296	2.5606		1.8051
H8	2.1594	1.0992	2.5885	2.0309	2.5606	3.0707	1.8051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.208	C1	C2	H7	109.778
C1	C2	H8	111.023	C2	C1	F3	110.208
C2	C1	H5	109.778	C2	C1	H6	111.023
F3	C1	H5	107.791	F3	C1	H6	107.715
F4	C2	H7	107.791	F4	C2	H8	107.715
H5	C1	H6	110.250	H7	C2	H8	110.250

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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