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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	-377.307567
Energy at 298.15K
HF Energy	-377.012871
Nuclear repulsion energy	189.364077

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	3056	14.66	31.53	0.68	0.81
2	A	3144	3025	16.18	94.90	0.26	0.41
3	A	3102	2985	15.32	119.27	0.05	0.10
4	A	1482	1427	7.74	3.60	0.75	0.86
5	A	1444	1390	10.80	1.58	0.55	0.71
6	A	1378	1326	13.67	2.23	0.74	0.85
7	A	1325	1275	9.63	1.34	0.75	0.86
8	A	1253	1206	11.04	3.57	0.66	0.79
9	A	1153	1110	58.63	3.95	0.73	0.85
10	A	1128	1085	28.00	2.30	0.11	0.20
11	A	1077	1036	270.75	0.47	0.50	0.67
12	A	1056	1016	23.85	8.04	0.39	0.56
13	A	901	867	43.35	4.85	0.23	0.37
14	A	563	541	3.55	2.17	0.23	0.38
15	A	471	453	19.76	0.59	0.71	0.83
16	A	418	403	5.43	1.33	0.44	0.61
17	A	243	233	8.65	0.07	0.53	0.70
18	A	116	112	8.65	0.05	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.596	-0.292
C2	0.463	0.019	0.332
F3	-1.893	0.107	0.155
F4	1.545	-0.765	-0.005
F5	0.683	1.271	-0.183
H6	-0.717	-0.519	-1.385
H7	-0.866	-1.642	0.024
H8	0.416	0.104	1.425

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5129	1.3969	2.3394	2.3685	1.0967	1.0967	2.2012
C2	1.5129		2.3635	1.3783	1.3715	2.1515	2.1490	1.0967
F3	1.3969	2.3635		3.5498	2.8467	2.0354	2.0320	2.6348
F4	2.3394	1.3783	3.5498		2.2175	2.6606	2.5654	2.0187
F5	2.3685	1.3715	2.8467	2.2175		2.5705	3.3053	2.0043
H6	1.0967	2.1515	2.0354	2.6606	2.5705		1.8073	3.0927
H7	1.0967	2.1490	2.0320	2.5654	3.3053	1.8073		2.5797
H8	2.2012	1.0967	2.6348	2.0187	2.0043	3.0927	2.5797

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

using model chemistry: B2PLYP=FULLultrafine/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	107.935	C1	C2	F5	110.299
C1	C2	H8	114.071	C2	C1	F3	108.566
C2	C1	H6	110.040	C2	C1	H7	109.844
F3	C1	H6	108.824	F3	C1	H7	108.551
F4	C2	F5	107.491	F4	C2	H8	108.769
F5	C2	H8	108.075	H6	C1	H7	110.961

	hartrees
Energy at 0K	-377.305388
Energy at 298.15K
HF Energy	-377.010707
Nuclear repulsion energy	192.166846

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	2996	40.74	119.25	0.09	0.17
2	A'	3089	2973	9.50	87.75	0.14	0.24
3	A'	1476	1421	9.12	3.26	0.75	0.86
4	A'	1427	1373	16.69	2.44	0.38	0.55
5	A'	1395	1343	15.75	1.29	0.69	0.81
6	A'	1174	1130	109.78	4.58	0.20	0.34
7	A'	1079	1038	27.78	3.76	0.75	0.86
8	A'	873	840	36.07	8.48	0.08	0.15
9	A'	748	719	53.46	2.52	0.46	0.63
10	A'	501	483	11.50	1.11	0.72	0.84
11	A'	232	224	1.56	0.21	0.38	0.55
12	A"	3156	3037	11.72	47.96	0.75	0.86
13	A"	1368	1317	17.95	1.07	0.75	0.86
14	A"	1270	1222	17.45	6.34	0.75	0.86
15	A"	1114	1072	110.50	1.58	0.75	0.86
16	A"	939	904	80.42	2.57	0.75	0.86
17	A"	367	353	0.43	0.25	0.75	0.86
18	A"	116	111	2.04	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.833	0.000
C2	0.364	0.629	0.000
F3	-0.392	-1.630	0.000
F4	-0.392	0.929	1.106
F5	-0.392	0.929	-1.106
H6	1.332	-1.057	-0.902
H7	1.332	-1.057	0.902
H8	1.247	1.284	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5118	1.3903	2.3720	2.3720	1.0980	1.0980	2.1749
C2	1.5118		2.3822	1.3728	1.3728	2.1437	2.1437	1.0993
F3	1.3903	2.3822		2.7876	2.7876	2.0280	2.0280	3.3429
F4	2.3720	1.3728	2.7876		2.2120	3.3090	2.6381	2.0091
F5	2.3720	1.3728	2.7876	2.2120		2.6381	3.3090	2.0091
H6	1.0980	2.1437	2.0280	3.3090	2.6381		1.8039	2.5102
H7	1.0980	2.1437	2.0280	2.6381	3.3090	1.8039		2.5102
H8	2.1749	1.0993	3.3429	2.0091	2.0091	2.5102	2.5102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.538	C1	C2	F5	110.538
C1	C2	H8	111.836	C2	C1	F3	110.272
C2	C1	H6	109.433	C2	C1	H7	109.433
F3	C1	H6	108.615	F3	C1	H7	108.615
F4	C2	F5	107.350	F4	C2	H8	108.214
F5	C2	H8	108.214	H6	C1	H7	110.462

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

using model chemistry: B2PLYP=FULLultrafine/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)