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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	-84.722980
Energy at 298.15K
HF Energy	-84.200281
Nuclear repulsion energy	104.513739

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	3176	3099	14.59	26.47	0.63	0.77
2	A	3153	3077	10.35	84.29	0.30	0.47
3	A	3073	3000	11.44	98.03	0.08	0.14
4	A	1522	1485	6.72	6.94	0.75	0.86
5	A	1442	1408	5.09	3.60	0.74	0.85
6	A	1380	1346	19.48	5.61	0.75	0.85
7	A	1315	1283	14.06	2.54	0.72	0.84
8	A	1219	1189	7.32	9.57	0.72	0.84
9	A	1139	1112	15.05	5.01	0.68	0.81
10	A	1086	1060	44.75	5.07	0.59	0.74
11	A	988	965	181.54	2.56	0.33	0.50
12	A	969	946	28.97	12.84	0.37	0.54
13	A	870	849	69.51	8.24	0.33	0.50
14	A	516	504	7.34	3.84	0.30	0.46
15	A	439	429	29.66	1.15	0.70	0.83
16	A	385	376	7.67	2.45	0.61	0.76
17	A	238	233	15.81	0.15	0.61	0.76
18	A	104	101	15.89	0.11	0.67	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.581	-0.361
C2	0.449	0.017	0.345
F3	-1.965	0.087	0.193
F4	1.586	-0.822	0.019
F5	0.736	1.325	-0.186
H6	-0.749	-0.375	-1.437
H7	-0.872	-1.650	-0.140
H8	0.387	0.104	1.434

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5368	1.4704	2.4069	2.4397	1.0958	1.0961	2.2464
C2	1.5368		2.4204	1.4497	1.4403	2.1829	2.1814	1.0942
F3	1.4704	2.4204		3.6700	2.9947	2.0854	2.0796	2.6593
F4	2.4069	1.4497	3.6700		2.3183	2.7884	2.5985	2.0725
F5	2.4397	1.4403	2.9947	2.3183		2.5805	3.3816	2.0581
H6	1.0958	2.1829	2.0854	2.7884	2.5805		1.8231	3.1243
H7	1.0961	2.1814	2.0796	2.5985	3.3816	1.8231		2.6713
H8	2.2464	1.0942	2.6593	2.0725	2.0581	3.1243	2.6713

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

using model chemistry: MP2/CEP-121G

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	107.359	C1	C2	F5	110.026
C1	C2	H8	116.248	C2	C1	F3	107.172
C2	C1	H6	110.915	C2	C1	H7	110.780
F3	C1	H6	107.817	F3	C1	H7	107.351
F4	C2	F5	106.679	F4	C2	H8	108.306
F5	C2	H8	107.815	H6	C1	H7	112.548

	hartrees
Energy at 0K	-84.718877
Energy at 298.15K
HF Energy	-84.196121
Nuclear repulsion energy	106.233284

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'	3114	3039	30.20	86.70	0.15	0.27
2	A'	3057	2983	13.65	93.46	0.12	0.21
3	A'	1520	1484	7.51	6.78	0.75	0.86
4	A'	1428	1394	5.75	1.05	0.64	0.78
5	A'	1390	1357	23.86	6.48	0.74	0.85
6	A'	1122	1095	65.89	7.37	0.44	0.61
7	A'	997	973	10.53	4.35	0.74	0.85
8	A'	838	818	51.55	11.94	0.05	0.09
9	A'	693	677	63.49	4.79	0.58	0.74
10	A'	442	432	16.79	2.67	0.72	0.84
11	A'	228	222	2.93	0.37	0.58	0.74
12	A"	3151	3075	12.23	45.13	0.75	0.86
13	A"	1369	1336	19.47	1.93	0.75	0.86
14	A"	1225	1196	10.11	18.67	0.75	0.86
15	A"	1087	1061	49.06	0.61	0.75	0.86
16	A"	900	878	113.32	6.98	0.75	0.86
17	A"	349	340	0.22	0.49	0.75	0.86
18	A"	115	112	3.66	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	-0.839	0.000
C2	0.391	0.644	0.000
F3	-0.409	-1.673	0.000
F4	-0.409	0.947	1.160
F5	-0.409	0.947	-1.160
H6	1.355	-1.078	-0.911
H7	1.355	-1.078	0.911
H8	1.243	1.336	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5358	1.4613	2.4444	2.4444	1.0977	1.0977	2.2215
C2	1.5358		2.4516	1.4412	1.4412	2.1733	2.1733	1.0977
F3	1.4613	2.4516		2.8657	2.8657	2.0727	2.0727	3.4330
F4	2.4444	1.4412	2.8657		2.3191	3.3911	2.6974	2.0558
F5	2.4444	1.4412	2.8657	2.3191		2.6974	3.3911	2.0558
H6	1.0977	2.1733	2.0727	3.3911	2.6974		1.8213	2.5823
H7	1.0977	2.1733	2.0727	2.6974	3.3911	1.8213		2.5823
H8	2.2215	1.0977	3.4330	2.0558	2.0558	2.5823	2.5823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.344	C1	C2	F5	110.344
C1	C2	H8	114.003	C2	C1	F3	109.742
C2	C1	H6	110.112	C2	C1	H7	110.112
F3	C1	H6	107.333	F3	C1	H7	107.333
F4	C2	F5	107.134	F4	C2	H8	107.363
F5	C2	H8	107.363	H6	C1	H7	112.113

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

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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