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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	-377.494485
Energy at 298.15K
HF Energy	-377.116023
Nuclear repulsion energy	190.700759

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	3153	3025	16.28	29.73	0.63	0.78
2	A	3121	2994	17.62	88.57	0.28	0.44
3	A	3091	2966	14.87	124.95	0.05	0.10
4	A	1513	1452	6.15	3.59	0.74	0.85
5	A	1465	1405	10.96	1.36	0.56	0.71
6	A	1406	1349	15.34	2.19	0.74	0.85
7	A	1353	1298	11.09	1.34	0.75	0.86
8	A	1277	1225	11.99	3.43	0.66	0.80
9	A	1160	1113	82.45	4.06	0.59	0.74
10	A	1144	1097	7.39	1.84	0.18	0.31
11	A	1100	1056	269.06	0.47	0.48	0.65
12	A	1080	1037	26.87	7.23	0.38	0.55
13	A	914	877	39.73	4.68	0.23	0.37
14	A	577	554	3.60	2.07	0.22	0.36
15	A	479	459	19.39	0.53	0.73	0.84
16	A	427	410	4.87	1.37	0.39	0.57
17	A	246	236	8.37	0.07	0.50	0.66
18	A	117	113	8.46	0.04	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.587	-0.289
C2	0.464	0.019	0.328
F3	-1.883	0.109	0.154
F4	1.531	-0.764	-0.005
F5	0.687	1.260	-0.182
H6	-0.715	-0.512	-1.373
H7	-0.862	-1.626	0.018
H8	0.411	0.103	1.411

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5083	1.3834	2.3275	2.3556	1.0878	1.0876	2.1835
C2	1.5083		2.3545	1.3652	1.3595	2.1361	2.1358	1.0878
F3	1.3834	2.3545		3.5273	2.8355	2.0203	2.0172	2.6161
F4	2.3275	1.3652	3.5273		2.1998	2.6417	2.5443	2.0025
F5	2.3556	1.3595	2.8355	2.1998		2.5538	3.2814	1.9878
H6	1.0878	2.1361	2.0203	2.6417	2.5538		1.7880	3.0655
H7	1.0876	2.1358	2.0172	2.5443	3.2814	1.7880		2.5600
H8	2.1835	1.0878	2.6161	2.0025	1.9878	3.0655	2.5600

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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	108.091	C1	C2	F5	110.345
C1	C2	H8	113.520	C2	C1	F3	108.949
C2	C1	H6	109.679	C2	C1	H7	109.667
F3	C1	H6	109.100	F3	C1	H7	108.857
F4	C2	F5	107.682	F4	C2	H8	108.921
F5	C2	H8	108.121	H6	C1	H7	110.560

	hartrees
Energy at 0K	-377.492390
Energy at 298.15K
HF Energy	-377.113949
Nuclear repulsion energy	193.454808

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'	3095	2969	49.35	141.54	0.05	0.09
2	A'	3079	2954	2.85	63.20	0.27	0.43
3	A'	1507	1446	7.69	3.39	0.74	0.85
4	A'	1443	1384	12.29	1.76	0.32	0.49
5	A'	1425	1367	20.48	1.75	0.62	0.76
6	A'	1186	1138	117.14	4.44	0.16	0.28
7	A'	1100	1056	28.33	3.49	0.75	0.86
8	A'	878	843	33.11	8.05	0.09	0.17
9	A'	762	731	52.19	2.45	0.43	0.60
10	A'	516	495	11.77	1.02	0.73	0.85
11	A'	236	227	1.56	0.22	0.32	0.49
12	A"	3135	3008	12.06	46.29	0.75	0.86
13	A"	1394	1337	20.07	0.99	0.75	0.86
14	A"	1292	1239	17.15	6.16	0.75	0.86
15	A"	1134	1088	110.82	1.44	0.75	0.86
16	A"	957	918	79.20	2.33	0.75	0.86
17	A"	372	357	0.41	0.23	0.75	0.86
18	A"	115	111	2.03	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.832	0.000
C2	0.359	0.627	0.000
F3	-0.388	-1.624	0.000
F4	-0.388	0.927	1.097
F5	-0.388	0.927	-1.097
H6	1.323	-1.051	-0.893
H7	1.323	-1.051	0.893
H8	1.240	1.268	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5072	1.3779	2.3591	2.3591	1.0888	1.0888	2.1589
C2	1.5072		2.3717	1.3606	1.3606	2.1307	2.1307	1.0903
F3	1.3779	2.3717		2.7767	2.7767	2.0130	2.0130	3.3194
F4	2.3591	1.3606	2.7767		2.1946	3.2856	2.6224	1.9931
F5	2.3591	1.3606	2.7767	2.1946		2.6224	3.2856	1.9931
H6	1.0888	2.1307	2.0130	3.2856	2.6224		1.7855	2.4861
H7	1.0888	2.1307	2.0130	2.6224	3.2856	1.7855		2.4861
H8	2.1589	1.0903	3.3194	1.9931	1.9931	2.4861	2.4861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.586	C1	C2	F5	110.586
C1	C2	H8	111.418	C2	C1	F3	110.497
C2	C1	H6	109.261	C2	C1	H7	109.261
F3	C1	H6	108.825	F3	C1	H7	108.825
F4	C2	F5	107.499	F4	C2	H8	108.312
F5	C2	H8	108.312	H6	C1	H7	110.162

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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