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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	-377.129858
Energy at 298.15K
HF Energy	-375.930501
Nuclear repulsion energy	191.758703

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	3201	3018	11.69	30.78	0.69	0.82
2	A	3159	2978	18.02	80.32	0.26	0.42
3	A	3125	2946	13.86	110.96	0.06	0.11
4	A	1524	1436	6.60	3.52	0.75	0.86
5	A	1482	1397	14.07	1.36	0.47	0.64
6	A	1424	1342	14.22	2.13	0.74	0.85
7	A	1366	1288	11.71	1.34	0.75	0.85
8	A	1292	1218	12.63	3.51	0.67	0.80
9	A	1190	1122	83.08	3.89	0.61	0.76
10	A	1163	1096	12.53	1.87	0.25	0.41
11	A	1137	1072	255.11	0.52	0.44	0.61
12	A	1113	1049	26.92	6.87	0.35	0.52
13	A	930	877	33.66	4.27	0.22	0.36
14	A	587	553	3.63	1.89	0.24	0.38
15	A	487	459	19.02	0.51	0.72	0.84
16	A	434	410	5.49	1.21	0.42	0.59
17	A	246	231	8.34	0.06	0.53	0.70
18	A	127	120	8.46	0.04	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	-0.594	-0.279
C2	0.465	0.020	0.328
F3	-1.868	0.106	0.148
F4	1.530	-0.750	-0.009
F5	0.665	1.256	-0.181
H6	-0.701	-0.537	-1.363
H7	-0.854	-1.629	0.042
H8	0.417	0.103	1.411

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5041	1.3742	2.3164	2.3408	1.0871	1.0869	2.1781
C2	1.5041		2.3416	1.3564	1.3510	2.1281	2.1314	1.0877
F3	1.3742	2.3416		3.5072	2.8008	2.0147	2.0124	2.6109
F4	2.3164	1.3564	3.5072		2.1909	2.6177	2.5413	1.9958
F5	2.3408	1.3510	2.8008	2.1909		2.5444	3.2679	1.9818
H6	1.0871	2.1281	2.0147	2.6177	2.5444		1.7863	3.0587
H7	1.0869	2.1314	2.0124	2.5413	3.2679	1.7863		2.5476
H8	2.1781	1.0877	2.6109	1.9958	1.9818	3.0587	2.5476

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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	108.042	C1	C2	F5	110.030
C1	C2	H8	113.384	C2	C1	F3	108.806
C2	C1	H6	109.374	C2	C1	H7	109.652
F3	C1	H6	109.324	F3	C1	H7	109.150
F4	C2	F5	108.041	F4	C2	H8	108.992
F5	C2	H8	108.221	H6	C1	H7	110.507

	hartrees
Energy at 0K	-377.127912
Energy at 298.15K
HF Energy	-375.928378
Nuclear repulsion energy	194.598837

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'	3133	2954	42.96	116.04	0.07	0.13
2	A'	3114	2936	5.44	68.85	0.19	0.33
3	A'	1516	1430	7.85	3.28	0.75	0.86
4	A'	1462	1378	21.94	2.18	0.31	0.47
5	A'	1434	1352	14.21	1.17	0.70	0.83
6	A'	1214	1145	111.91	4.66	0.19	0.31
7	A'	1130	1065	25.24	3.21	0.75	0.86
8	A'	900	849	31.80	7.37	0.09	0.16
9	A'	775	731	51.34	2.21	0.44	0.61
10	A'	525	495	12.02	1.03	0.73	0.84
11	A'	240	226	1.52	0.18	0.36	0.53
12	A"	3185	3002	9.37	43.23	0.75	0.86
13	A"	1415	1334	20.47	1.11	0.75	0.86
14	A"	1309	1234	19.44	6.12	0.75	0.86
15	A"	1163	1096	121.76	1.49	0.75	0.86
16	A"	973	918	61.26	2.09	0.75	0.86
17	A"	376	354	0.39	0.19	0.75	0.86
18	A"	126	119	2.04	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.827	0.000
C2	0.356	0.627	0.000
F3	-0.387	-1.608	0.000
F4	-0.387	0.916	1.093
F5	-0.387	0.916	-1.093
H6	1.322	-1.043	-0.892
H7	1.322	-1.043	0.892
H8	1.235	1.271	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5029	1.3691	2.3440	2.3440	1.0880	1.0880	2.1560
C2	1.5029		2.3545	1.3522	1.3522	2.1258	2.1258	1.0902
F3	1.3691	2.3545		2.7497	2.7497	2.0083	2.0083	3.3042
F4	2.3440	1.3522	2.7497		2.1852	3.2705	2.6073	1.9875
F5	2.3440	1.3522	2.7497	2.1852		2.6073	3.2705	1.9875
H6	1.0880	2.1258	2.0083	3.2705	2.6073		1.7840	2.4821
H7	1.0880	2.1258	2.0083	2.6073	3.2705	1.7840		2.4821
H8	2.1560	1.0902	3.3042	1.9875	1.9875	2.4821	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.257	C1	C2	F5	110.257
C1	C2	H8	111.503	C2	C1	F3	110.045
C2	C1	H6	109.221	C2	C1	H7	109.221
F3	C1	H6	109.103	F3	C1	H7	109.103
F4	C2	F5	107.810	F4	C2	H8	108.455
F5	C2	H8	108.455	H6	C1	H7	110.138

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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