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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	-370.810677
Energy at 298.15K
HF Energy	-370.656840
Nuclear repulsion energy	183.751684

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	3453	3070	6.32	25.98	0.75	0.86
2	A	3342	2970	5.91	31.77	0.15	0.27
3	A	3303	2936	18.40	35.60	0.36	0.53
4	A	1693	1505	0.13	11.33	0.74	0.85
5	A	1571	1396	1.50	3.82	0.62	0.77
6	A	1538	1367	35.72	5.17	0.75	0.85
7	A	1438	1279	43.07	3.86	0.74	0.85
8	A	1348	1199	9.48	7.95	0.74	0.85
9	A	1289	1146	11.90	5.35	0.75	0.86
10	A	1261	1121	7.10	3.55	0.66	0.79
11	A	1225	1089	14.07	6.61	0.70	0.82
12	A	1135	1009	7.39	4.67	0.33	0.50
13	A	962	855	2.48	6.02	0.35	0.51
14	A	572	508	4.13	1.71	0.44	0.61
15	A	444	395	8.23	0.56	0.73	0.85
16	A	407	362	2.20	1.98	0.59	0.74
17	A	246	218	2.37	0.14	0.62	0.76
18	A	54	48	2.54	0.05	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.860	-0.513	-0.356
C2	0.494	0.017	0.315
F3	-1.979	0.119	0.204
F4	1.543	-0.859	0.025
F5	0.832	1.279	-0.178
H6	-0.812	-0.327	-1.455
H7	-0.910	-1.617	-0.194
H8	0.347	0.078	1.433

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6019	1.4013	2.4578	2.4715	1.1166	1.1169	2.2378
C2	1.6019		2.4775	1.3974	1.3961	2.2267	2.2145	1.1298
F3	1.4013	2.4775		3.6594	3.0651	2.0770	2.0769	2.6308
F4	2.4578	1.3974	3.6594		2.2625	2.8321	2.5770	2.0721
F5	2.4715	1.3961	3.0651	2.2625		2.6289	3.3801	2.0676
H6	1.1166	2.2267	2.0770	2.8321	2.6289		1.8076	3.1387
H7	1.1169	2.2145	2.0769	2.5770	3.3801	1.8076		2.6653
H8	2.2378	1.1298	2.6308	2.0721	2.0676	3.1387	2.6653

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

using model chemistry: MP2=FULL/STO-3G

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	109.869	C1	C2	F5	110.868
C1	C2	H8	108.781	C2	C1	F3	110.994
C2	C1	H6	108.672	C2	C1	H7	107.739
F3	C1	H6	110.650	F3	C1	H7	110.622
F4	C2	F5	108.174	F4	C2	H8	109.704
F5	C2	H8	109.434	H6	C1	H7	108.058

	hartrees
Energy at 0K	-370.810059
Energy at 298.15K
HF Energy	-370.656109
Nuclear repulsion energy	186.445627

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'	3340	2969	7.18	35.55	0.13	0.23
2	A'	3295	2929	19.60	34.62	0.40	0.57
3	A'	1692	1504	0.79	10.95	0.75	0.86
4	A'	1555	1382	22.72	3.98	0.75	0.86
5	A'	1480	1316	20.23	4.05	0.75	0.85
6	A'	1280	1137	15.67	5.55	0.67	0.81
7	A'	1221	1085	5.52	3.02	0.72	0.84
8	A'	916	814	4.93	8.04	0.18	0.31
9	A'	747	664	15.85	2.81	0.62	0.77
10	A'	485	431	8.41	1.81	0.75	0.85
11	A'	216	192	0.73	0.32	0.59	0.74
12	A"	3451	3067	6.26	28.49	0.75	0.86
13	A"	1542	1371	41.45	0.85	0.75	0.86
14	A"	1364	1213	4.04	16.96	0.75	0.86
15	A"	1282	1139	5.97	1.69	0.75	0.86
16	A"	1029	915	4.56	3.97	0.75	0.86
17	A"	339	302	0.01	0.34	0.75	0.86
18	A"	70	62	0.76	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.893	0.000
C2	0.358	0.660	0.000
F3	-0.395	-1.712	0.000
F4	-0.395	0.985	1.131
F5	-0.395	0.985	-1.131
H6	1.369	-1.091	-0.903
H7	1.369	-1.091	0.903
H8	1.317	1.258	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6002	1.4016	2.4700	2.4700	1.1168	1.1168	2.2268
C2	1.6002		2.4888	1.3970	1.3970	2.2147	2.2147	1.1302
F3	1.4016	2.4888		2.9250	2.9250	2.0762	2.0762	3.4284
F4	2.4700	1.3970	2.9250		2.2623	3.4000	2.7336	2.0695
F5	2.4700	1.3970	2.9250	2.2623		2.7336	3.4000	2.0695
H6	1.1168	2.2147	2.0762	3.4000	2.7336		1.8069	2.5180
H7	1.1168	2.2147	2.0762	2.7336	3.4000	1.8069		2.5180
H8	2.2268	1.1302	3.4284	2.0695	2.0695	2.5180	2.5180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.820	C1	C2	F5	110.820
C1	C2	H8	108.052	C2	C1	F3	111.847
C2	C1	H6	107.878	C2	C1	H7	107.878
F3	C1	H6	110.554	F3	C1	H7	110.554
F4	C2	F5	108.138	F4	C2	H8	109.499
F5	C2	H8	109.499	H6	C1	H7	107.990

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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