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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	-376.791598
Energy at 298.15K
HF Energy	-375.807764
Nuclear repulsion energy	192.033797

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	3196	3019	20.47	35.27	0.71	0.83
2	A	3143	2969	30.13	67.90	0.32	0.49
3	A	3123	2949	13.05	92.07	0.09	0.16
4	A	1532	1447	3.03	6.70	0.73	0.85
5	A	1494	1412	16.90	2.13	0.61	0.76
6	A	1450	1369	21.85	3.36	0.74	0.85
7	A	1378	1301	19.91	2.40	0.74	0.85
8	A	1293	1221	12.67	6.81	0.72	0.83
9	A	1207	1140	94.57	4.01	0.68	0.81
10	A	1175	1110	146.05	2.21	0.73	0.84
11	A	1167	1102	42.46	1.56	0.31	0.47
12	A	1139	1076	26.90	5.07	0.35	0.52
13	A	936	884	24.44	4.72	0.29	0.44
14	A	588	555	3.75	1.62	0.32	0.49
15	A	481	455	15.14	0.59	0.72	0.83
16	A	433	409	5.54	1.19	0.49	0.66
17	A	236	223	7.05	0.03	0.56	0.72
18	A	126	119	6.42	0.01	0.69	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.763	-0.610	-0.267
C2	0.471	0.021	0.330
F3	-1.858	0.104	0.141
F4	1.539	-0.733	-0.015
F5	0.637	1.257	-0.182
H6	-0.682	-0.578	-1.356
H7	-0.848	-1.644	0.070
H8	0.421	0.099	1.420

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5095	1.3697	2.3190	2.3349	1.0922	1.0916	2.1794
C2	1.5095		2.3387	1.3525	1.3480	2.1292	2.1410	1.0930
F3	1.3697	2.3387		3.5025	2.7681	2.0226	2.0203	2.6135
F4	2.3190	1.3525	3.5025		2.1912	2.5988	2.5569	2.0005
F5	2.3349	1.3480	2.7681	2.1912		2.5466	3.2693	1.9884
H6	1.0922	2.1292	2.0226	2.5988	2.5466		1.7882	3.0626
H7	1.0916	2.1410	2.0203	2.5569	3.2693	1.7882		2.5443
H8	2.1794	1.0930	2.6135	2.0005	1.9884	3.0626	2.5443

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

using model chemistry: MP2/6-31G(2df,p)

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	108.120	C1	C2	F5	109.468
C1	C2	H8	112.759	C2	C1	F3	108.541
C2	C1	H6	108.787	C2	C1	H7	109.758
F3	C1	H6	109.969	F3	C1	H7	109.820
F4	C2	F5	108.461	F4	C2	H8	109.312
F5	C2	H8	108.635	H6	C1	H7	109.939

	hartrees
Energy at 0K	-376.789837
Energy at 298.15K
HF Energy	-375.805432
Nuclear repulsion energy	195.178706

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'	3124	2951	56.62	103.55	0.04	0.09
2	A'	3110	2937	5.12	48.66	0.49	0.66
3	A'	1528	1443	4.90	5.93	0.73	0.85
4	A'	1473	1391	26.65	2.13	0.43	0.61
5	A'	1449	1369	19.16	2.90	0.72	0.84
6	A'	1221	1154	102.93	4.91	0.35	0.52
7	A'	1144	1081	15.02	2.43	0.75	0.86
8	A'	908	858	26.78	7.17	0.16	0.28
9	A'	777	734	43.52	2.29	0.47	0.64
10	A'	525	496	11.10	1.19	0.75	0.85
11	A'	237	223	1.41	0.08	0.37	0.53
12	A"	3182	3005	17.26	45.01	0.75	0.86
13	A"	1446	1366	29.62	1.46	0.75	0.86
14	A"	1310	1237	18.21	11.74	0.75	0.86
15	A"	1191	1125	93.66	0.84	0.75	0.86
16	A"	990	935	43.50	2.92	0.75	0.86
17	A"	373	352	0.18	0.11	0.75	0.86
18	A"	121	114	1.71	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.824	0.000
C2	0.357	0.633	0.000
F3	-0.390	-1.583	0.000
F4	-0.390	0.899	1.092
F5	-0.390	0.899	-1.092
H6	1.337	-1.043	-0.893
H7	1.337	-1.043	0.893
H8	1.233	1.290	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5089	1.3668	2.3361	2.3361	1.0927	1.0927	2.1696
C2	1.5089		2.3384	1.3495	1.3495	2.1374	2.1374	1.0949
F3	1.3668	2.3384		2.7118	2.7118	2.0179	2.0179	3.2995
F4	2.3361	1.3495	2.7118		2.1838	3.2707	2.6068	1.9946
F5	2.3361	1.3495	2.7118	2.1838		2.6068	3.2707	1.9946
H6	1.0927	2.1374	2.0179	3.2707	2.6068		1.7869	2.5005
H7	1.0927	2.1374	2.0179	2.6068	3.2707	1.7869		2.5005
H8	2.1696	1.0949	3.2995	1.9946	1.9946	2.5005	2.5005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.501	C1	C2	F5	109.501
C1	C2	H8	111.879	C2	C1	F3	108.709
C2	C1	H6	109.443	C2	C1	H7	109.443
F3	C1	H6	109.762	F3	C1	H7	109.762
F4	C2	F5	108.026	F4	C2	H8	108.926
F5	C2	H8	108.926	H6	C1	H7	109.704

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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