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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	Cs	¹A^'

	hartrees
Energy at 0K	-376.837114
Energy at 298.15K
HF Energy	-375.938421
Nuclear repulsion energy	190.598849

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	3211	3044	17.42	32.62	0.70	0.82
2	A	3173	3008	22.63	85.14	0.30	0.46
3	A	3135	2971	14.29	110.47	0.07	0.14
4	A	1530	1450	3.30	5.54	0.75	0.86
5	A	1499	1421	14.85	2.13	0.59	0.74
6	A	1448	1373	22.07	4.07	0.75	0.85
7	A	1384	1312	20.84	2.43	0.73	0.84
8	A	1301	1233	10.28	7.15	0.73	0.84
9	A	1185	1124	90.15	4.75	0.65	0.79
10	A	1166	1105	8.33	1.82	0.40	0.57
11	A	1129	1070	239.12	1.07	0.50	0.67
12	A	1106	1048	47.77	5.60	0.47	0.64
13	A	929	881	40.74	4.54	0.33	0.50
14	A	588	557	4.52	2.16	0.34	0.51
15	A	487	462	21.79	0.74	0.73	0.85
16	A	433	410	5.31	1.74	0.52	0.68
17	A	249	236	9.57	0.08	0.57	0.73
18	A	119	113	9.49	0.04	0.60	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.589	-0.286
C2	0.466	0.020	0.327
F3	-1.884	0.109	0.152
F4	1.533	-0.764	-0.006
F5	0.685	1.262	-0.181
H6	-0.712	-0.523	-1.371
H7	-0.858	-1.627	0.031
H8	0.415	0.100	1.412

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5104	1.3835	2.3288	2.3583	1.0888	1.0887	2.1838
C2	1.5104		2.3582	1.3651	1.3590	2.1367	2.1340	1.0888
F3	1.3835	2.3582		3.5299	2.8355	2.0232	2.0198	2.6219
F4	2.3288	1.3651	3.5299		2.2024	2.6375	2.5423	2.0014
F5	2.3583	1.3590	2.8355	2.2024		2.5598	3.2819	1.9894
H6	1.0888	2.1367	2.0232	2.6375	2.5598		1.7909	3.0663
H7	1.0887	2.1340	2.0198	2.5423	3.2819	1.7909		2.5514
H8	2.1838	1.0888	2.6219	2.0014	1.9894	3.0663	2.5514

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	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	108.061	C1	C2	F5	110.430
C1	C2	H8	113.318	C2	C1	F3	109.075
C2	C1	H6	109.512	C2	C1	H7	109.306
F3	C1	H6	109.267	F3	C1	H7	108.993
F4	C2	F5	107.893	F4	C2	H8	108.776
F5	C2	H8	108.219	H6	C1	H7	110.664

	hartrees
Energy at 0K	-376.834827
Energy at 298.15K
HF Energy	-375.935929
Nuclear repulsion energy	193.269116

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'	3142	2978	49.38	109.78	0.09	0.16
2	A'	3122	2959	6.43	76.41	0.20	0.34
3	A'	1527	1447	7.03	4.58	0.75	0.86
4	A'	1475	1399	20.48	2.59	0.48	0.65
5	A'	1449	1373	28.50	3.27	0.71	0.83
6	A'	1209	1146	114.53	4.56	0.32	0.49
7	A'	1124	1065	24.19	3.41	0.75	0.86
8	A'	891	844	40.64	6.18	0.14	0.24
9	A'	773	733	53.40	2.82	0.54	0.70
10	A'	526	499	13.37	1.58	0.74	0.85
11	A'	239	226	2.31	0.23	0.48	0.65
12	A"	3193	3026	13.85	46.10	0.75	0.86
13	A"	1439	1364	28.06	1.94	0.75	0.86
14	A"	1316	1247	13.51	11.97	0.75	0.86
15	A"	1163	1103	117.23	1.23	0.75	0.86
16	A"	975	924	76.62	3.31	0.75	0.86
17	A"	377	358	0.14	0.28	0.75	0.86
18	A"	117	111	2.44	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.833	0.000
C2	0.356	0.627	0.000
F3	-0.387	-1.630	0.000
F4	-0.387	0.929	1.099
F5	-0.387	0.929	-1.099
H6	1.323	-1.045	-0.894
H7	1.323	-1.045	0.894
H8	1.242	1.265	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5090	1.3780	2.3614	2.3614	1.0899	1.0899	2.1577
C2	1.5090		2.3762	1.3604	1.3604	2.1287	2.1287	1.0917
F3	1.3780	2.3762		2.7849	2.7849	2.0165	2.0165	3.3218
F4	2.3614	1.3604	2.7849		2.1975	3.2855	2.6200	1.9936
F5	2.3614	1.3604	2.7849	2.1975		2.6200	3.2855	1.9936
H6	1.0899	2.1287	2.0165	3.2855	2.6200		1.7884	2.4784
H7	1.0899	2.1287	2.0165	2.6200	3.2855	1.7884		2.4784
H8	2.1577	1.0917	3.3218	1.9936	1.9936	2.4784	2.4784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.655	C1	C2	F5	110.655
C1	C2	H8	111.115	C2	C1	F3	110.705
C2	C1	H6	108.917	C2	C1	H7	108.917
F3	C1	H6	109.023	F3	C1	H7	109.023
F4	C2	F5	107.736	F4	C2	H8	108.283
F5	C2	H8	108.283	H6	C1	H7	110.249

All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)