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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	-376.458834
Energy at 298.15K
HF Energy	-375.785329
Nuclear repulsion energy	191.940444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3031	35.79
2	A	3258	3009	21.66
3	A	3213	2968	16.03
4	A	1608	1485	4.37
5	A	1571	1451	17.42
6	A	1513	1398	34.48
7	A	1433	1324	30.64
8	A	1336	1234	15.97
9	A	1254	1158	111.25
10	A	1222	1129	82.74
11	A	1209	1117	116.06
12	A	1178	1088	48.79
13	A	977	903	33.65
14	A	603	557	5.33
15	A	505	467	21.76
16	A	447	413	6.77
17	A	253	234	9.52
18	A	129	119	8.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.761	-0.603	-0.277
C2	0.464	0.021	0.330
F3	-1.861	0.104	0.147
F4	1.534	-0.741	-0.010
F5	0.650	1.257	-0.183
H6	-0.690	-0.553	-1.360
H7	-0.852	-1.637	0.045
H8	0.414	0.100	1.412

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5030	1.3748	2.3143	2.3363	1.0866	1.0864	2.1740
C2	1.5030		2.3343	1.3568	1.3513	2.1259	2.1359	1.0854
F3	1.3748	2.3343		3.5023	2.7823	2.0181	2.0149	2.6034
F4	2.3143	1.3568	3.5023		2.1920	2.6082	2.5491	1.9961
F5	2.3363	1.3513	2.7823	2.1920		2.5411	3.2682	1.9840
H6	1.0866	2.1259	2.0181	2.6082	2.5411		1.7817	3.0543
H7	1.0864	2.1359	2.0149	2.5491	3.2682	1.7817		2.5473
H8	2.1740	1.0854	2.6034	1.9961	1.9840	3.0543	2.5473

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

using model chemistry: CID/6-31G*

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	107.934	C1	C2	F5	109.758
C1	C2	H8	113.275	C2	C1	F3	108.325
C2	C1	H6	109.301	C2	C1	H7	110.106
F3	C1	H6	109.593	F3	C1	H7	109.335
F4	C2	F5	108.079	F4	C2	H8	109.137
F5	C2	H8	108.533	H6	C1	H7	110.152

	hartrees
Energy at 0K	-376.456080
Energy at 298.15K
HF Energy	-375.782293
Nuclear repulsion energy	195.011620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2985	56.71
2	A'	3201	2957	10.22
3	A'	1606	1483	5.86
4	A'	1546	1428	35.07
5	A'	1518	1402	26.32
6	A'	1270	1173	118.62
7	A'	1185	1095	16.45
8	A'	947	875	40.30
9	A'	801	740	56.54
10	A'	533	492	14.65
11	A'	245	227	2.08
12	A"	3263	3014	24.51
13	A"	1510	1395	45.48
14	A"	1354	1251	21.92
15	A"	1243	1148	96.19
16	A"	1039	960	55.61
17	A"	391	361	0.15
18	A"	122	112	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	-0.821	0.000
C2	0.358	0.630	0.000
F3	-0.389	-1.589	0.000
F4	-0.389	0.903	1.093
F5	-0.389	0.903	-1.093
H6	1.330	-1.045	-0.890
H7	1.330	-1.045	0.890
H8	1.226	1.286	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5020	1.3710	2.3367	2.3367	1.0875	1.0875	2.1609
C2	1.5020		2.3413	1.3525	1.3525	2.1312	2.1312	1.0877
F3	1.3710	2.3413		2.7219	2.7219	2.0107	2.0107	3.2976
F4	2.3367	1.3525	2.7219		2.1869	3.2692	2.6066	1.9874
F5	2.3367	1.3525	2.7219	2.1869		2.6066	3.2692	1.9874
H6	1.0875	2.1312	2.0107	3.2692	2.6066		1.7803	2.4976
H7	1.0875	2.1312	2.0107	2.6066	3.2692	1.7803		2.4976
H8	2.1609	1.0877	3.2976	1.9874	1.9874	2.4976	2.4976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.783	C1	C2	F5	109.783
C1	C2	H8	112.124	C2	C1	F3	109.077
C2	C1	H6	109.740	C2	C1	H7	109.740
F3	C1	H6	109.197	F3	C1	H7	109.197
F4	C2	F5	107.892	F4	C2	H8	108.576
F5	C2	H8	108.576	H6	C1	H7	109.871

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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