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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	-377.106589
Energy at 298.15K
HF Energy	-375.937228
Nuclear repulsion energy	192.271634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3005	30.02
2	A	3149	2985	14.04
3	A	3120	2958	15.44
4	A	1538	1458	4.67
5	A	1511	1432	16.08
6	A	1451	1376	21.68
7	A	1388	1316	16.92
8	A	1308	1240	14.79
9	A	1216	1152	97.77
10	A	1181	1120	98.47
11	A	1170	1110	124.65
12	A	1142	1083	38.94
13	A	942	893	30.27
14	A	599	567	4.43
15	A	491	466	18.78
16	A	442	419	5.67
17	A	249	236	8.16
18	A	131	124	8.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	-0.593	-0.275
C2	0.466	0.020	0.327
F3	-1.864	0.108	0.145
F4	1.526	-0.747	-0.011
F5	0.665	1.251	-0.180
H6	-0.695	-0.544	-1.357
H7	-0.853	-1.624	0.049
H8	0.413	0.098	1.407

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5026	1.3693	2.3120	2.3368	1.0847	1.0843	2.1676
C2	1.5026		2.3390	1.3514	1.3467	2.1216	2.1262	1.0834
F3	1.3693	2.3390		3.4996	2.7947	2.0119	2.0085	2.6036
F4	2.3120	1.3514	3.4996		2.1827	2.6044	2.5355	1.9904
F5	2.3368	1.3467	2.7947	2.1827		2.5407	3.2598	1.9777
H6	1.0847	2.1216	2.0119	2.6044	2.5407		1.7802	3.0456
H7	1.0843	2.1262	2.0085	2.5355	3.2598	1.7802		2.5323
H8	2.1676	1.0834	2.6036	1.9904	1.9777	3.0456	2.5323

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

using model chemistry: CCSD=FULL/cc-pVTZ

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	108.098	C1	C2	F5	110.079
C1	C2	H8	112.906	C2	C1	F3	108.975
C2	C1	H6	109.104	C2	C1	H7	109.485
F3	C1	H6	109.590	F3	C1	H7	109.340
F4	C2	F5	108.001	F4	C2	H8	109.177
F5	C2	H8	108.465	H6	C1	H7	110.325

	hartrees
Energy at 0K	-377.104471
Energy at 298.15K
HF Energy	-375.934880
Nuclear repulsion energy	195.011525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2966	53.05
2	A'	3109	2947	4.82
3	A'	1535	1455	7.84
4	A'	1488	1411	26.93
5	A'	1461	1385	17.22
6	A'	1239	1174	114.95
7	A'	1155	1095	22.16
8	A'	909	862	33.23
9	A'	785	744	50.52
10	A'	536	509	13.04
11	A'	242	230	1.86
12	A"	3151	2988	16.72
13	A"	1447	1372	29.54
14	A"	1327	1258	22.58
15	A"	1198	1136	108.82
16	A"	995	943	52.08
17	A"	381	361	0.18
18	A"	128	121	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.827	0.000
C2	0.354	0.626	0.000
F3	-0.385	-1.608	0.000
F4	-0.385	0.916	1.089
F5	-0.385	0.916	-1.089
H6	1.320	-1.039	-0.889
H7	1.320	-1.039	0.889
H8	1.235	1.261	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5017	1.3652	2.3404	2.3404	1.0855	1.0855	2.1467
C2	1.5017		2.3526	1.3478	1.3478	2.1205	2.1205	1.0857
F3	1.3652	2.3526		2.7486	2.7486	2.0051	2.0051	3.2943
F4	2.3404	1.3478	2.7486		2.1781	3.2625	2.6020	1.9821
F5	2.3404	1.3478	2.7486	2.1781		2.6020	3.2625	1.9821
H6	1.0855	2.1205	2.0051	3.2625	2.6020		1.7784	2.4677
H7	1.0855	2.1205	2.0051	2.6020	3.2625	1.7784		2.4677
H8	2.1467	1.0857	3.2943	1.9821	1.9821	2.4677	2.4677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.319	C1	C2	F5	110.319
C1	C2	H8	111.109	C2	C1	F3	110.200
C2	C1	H6	109.034	C2	C1	H7	109.034
F3	C1	H6	109.275	F3	C1	H7	109.275
F4	C2	F5	107.806	F4	C2	H8	108.600
F5	C2	H8	108.600	H6	C1	H7	110.012

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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