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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	-376.745640
Energy at 298.15K
HF Energy	-375.837836
Nuclear repulsion energy	189.194565

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	3206	3107	12.18	30.12	0.69	0.82
2	A	3172	3074	15.74	89.13	0.25	0.39
3	A	3124	3028	14.47	113.45	0.05	0.10
4	A	1491	1445	8.39	3.36	0.75	0.86
5	A	1457	1412	11.46	1.62	0.55	0.71
6	A	1387	1344	14.02	2.08	0.74	0.85
7	A	1332	1291	10.97	1.31	0.75	0.86
8	A	1259	1220	10.66	3.50	0.65	0.79
9	A	1170	1134	53.87	3.76	0.74	0.85
10	A	1133	1098	33.23	2.37	0.13	0.23
11	A	1090	1056	259.73	0.57	0.50	0.67
12	A	1066	1033	24.16	8.25	0.37	0.54
13	A	907	879	40.91	4.76	0.20	0.34
14	A	562	545	3.59	2.11	0.23	0.37
15	A	472	458	19.53	0.57	0.70	0.83
16	A	419	406	5.85	1.22	0.44	0.61
17	A	240	233	8.81	0.06	0.54	0.70
18	A	122	118	8.62	0.05	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	-0.605	-0.286
C2	0.463	0.019	0.335
F3	-1.892	0.105	0.150
F4	1.552	-0.758	-0.009
F5	0.670	1.275	-0.184
H6	-0.706	-0.539	-1.381
H7	-0.861	-1.649	0.042
H8	0.421	0.105	1.429

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5129	1.3998	2.3399	2.3682	1.0984	1.0984	2.2038
C2	1.5129		2.3642	1.3809	1.3740	2.1502	2.1503	1.0981
F3	1.3998	2.3642		3.5536	2.8362	2.0408	2.0373	2.6435
F4	2.3399	1.3809	3.5536		2.2227	2.6503	2.5724	2.0224
F5	2.3682	1.3740	2.8362	2.2227		2.5725	3.3082	2.0080
H6	1.0984	2.1502	2.0408	2.6503	2.5725		1.8107	3.0952
H7	1.0984	2.1503	2.0373	2.5724	3.3082	1.8107		2.5777
H8	2.2038	1.0981	2.6435	2.0224	2.0080	3.0952	2.5777

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	107.827	C1	C2	F5	110.138
C1	C2	H8	114.193	C2	C1	F3	108.458
C2	C1	H6	109.836	C2	C1	H7	109.846
F3	C1	H6	108.958	F3	C1	H7	108.669
F4	C2	F5	107.570	F4	C2	H8	108.797
F5	C2	H8	108.117	H6	C1	H7	111.020

	hartrees
Energy at 0K	-376.743535
Energy at 298.15K
HF Energy	-375.835535
Nuclear repulsion energy	192.043424

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'	3142	3045	36.18	106.07	0.11	0.19
2	A'	3112	3016	11.49	91.37	0.11	0.20
3	A'	1485	1439	9.59	2.99	0.75	0.86
4	A'	1441	1397	19.94	2.39	0.39	0.56
5	A'	1403	1359	15.23	1.09	0.71	0.83
6	A'	1185	1148	101.61	4.86	0.22	0.36
7	A'	1087	1054	25.14	3.59	0.75	0.86
8	A'	883	856	37.23	8.55	0.07	0.13
9	A'	750	727	52.81	2.37	0.45	0.62
10	A'	501	486	11.57	1.10	0.71	0.83
11	A'	232	225	1.56	0.19	0.38	0.55
12	A"	3187	3089	9.82	44.28	0.75	0.86
13	A"	1378	1335	19.08	1.05	0.75	0.86
14	A"	1276	1237	18.28	6.09	0.75	0.86
15	A"	1123	1088	112.89	1.69	0.75	0.86
16	A"	947	917	72.24	2.38	0.75	0.86
17	A"	368	357	0.39	0.23	0.75	0.86
18	A"	121	117	2.01	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	-0.831	0.000
C2	0.366	0.630	0.000
F3	-0.393	-1.625	0.000
F4	-0.393	0.925	1.109
F5	-0.393	0.925	-1.109
H6	1.336	-1.055	-0.904
H7	1.336	-1.055	0.904
H8	1.247	1.289	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5116	1.3932	2.3718	2.3718	1.0996	1.0996	2.1780
C2	1.5116		2.3799	1.3755	1.3755	2.1447	2.1447	1.1007
F3	1.3932	2.3799		2.7812	2.7812	2.0333	2.0333	3.3447
F4	2.3718	1.3755	2.7812		2.2171	3.3112	2.6375	2.0131
F5	2.3718	1.3755	2.7812	2.2171		2.6375	3.3112	2.0131
H6	1.0996	2.1447	2.0333	3.3112	2.6375		1.8074	2.5143
H7	1.0996	2.1447	2.0333	2.6375	3.3112	1.8074		2.5143
H8	2.1780	1.1007	3.3447	2.0131	2.0131	2.5143	2.5143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.381	C1	C2	F5	110.381
C1	C2	H8	112.008	C2	C1	F3	109.961
C2	C1	H6	109.422	C2	C1	H7	109.422
F3	C1	H6	108.740	F3	C1	H7	108.740
F4	C2	F5	107.397	F4	C2	H8	108.263
F5	C2	H8	108.263	H6	C1	H7	110.542

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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