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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	-377.372078
Energy at 298.15K
HF Energy	-377.061164
Nuclear repulsion energy	190.632138

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	3170	3170	37.00	30.64	0.59	0.74
2	A	3145	3145	23.89	103.60	0.37	0.53
3	A	3103	3103	19.50	102.59	0.09	0.16
4	A	1532	1532	3.71	7.30	0.75	0.86
5	A	1490	1490	15.16	3.09	0.46	0.63
6	A	1442	1442	22.91	5.19	0.74	0.85
7	A	1372	1372	20.97	2.80	0.75	0.86
8	A	1290	1290	9.59	8.22	0.74	0.85
9	A	1171	1171	93.32	4.78	0.71	0.83
10	A	1160	1160	6.88	1.59	0.40	0.58
11	A	1117	1117	243.33	0.90	0.52	0.68
12	A	1094	1094	35.61	5.48	0.55	0.71
13	A	923	923	42.14	4.59	0.35	0.52
14	A	580	580	4.47	2.03	0.42	0.60
15	A	483	483	20.63	0.82	0.73	0.84
16	A	430	430	5.25	1.72	0.55	0.71
17	A	247	247	9.08	0.07	0.58	0.73
18	A	122	122	8.62	0.03	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	-0.592	-0.284
C2	0.466	0.021	0.328
F3	-1.881	0.105	0.152
F4	1.536	-0.760	-0.007
F5	0.675	1.264	-0.181
H6	-0.706	-0.525	-1.371
H7	-0.860	-1.633	0.028
H8	0.418	0.103	1.414

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5094	1.3829	2.3279	2.3541	1.0905	1.0904	2.1861
C2	1.5094		2.3557	1.3659	1.3595	2.1353	2.1414	1.0901
F3	1.3829	2.3557		3.5284	2.8261	2.0238	2.0198	2.6234
F4	2.3279	1.3659	3.5284		2.2062	2.6346	2.5504	2.0034
F5	2.3541	1.3595	2.8261	2.2062		2.5537	3.2852	1.9898
H6	1.0905	2.1353	2.0238	2.6346	2.5537		1.7912	3.0684
H7	1.0904	2.1414	2.0198	2.5504	3.2852	1.7912		2.5633
H8	2.1861	1.0901	2.6234	2.0034	1.9898	3.0684	2.5633

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	108.013	C1	C2	F5	110.169
C1	C2	H8	113.502	C2	C1	F3	108.994
C2	C1	H6	109.371	C2	C1	H7	109.860
F3	C1	H6	109.240	F3	C1	H7	108.922
F4	C2	F5	108.091	F4	C2	H8	108.794
F5	C2	H8	108.137	H6	C1	H7	110.430

	hartrees
Energy at 0K	-377.369257
Energy at 298.15K
HF Energy	-377.058351
Nuclear repulsion energy	193.433935

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'	3116	3116	63.70	104.55	0.11	0.20
2	A'	3090	3090	11.08	76.31	0.23	0.37
3	A'	1530	1530	6.72	6.39	0.75	0.86
4	A'	1465	1465	17.39	2.86	0.37	0.54
5	A'	1443	1443	31.64	3.71	0.66	0.80
6	A'	1193	1193	123.00	4.19	0.44	0.61
7	A'	1108	1108	21.92	3.19	0.75	0.85
8	A'	887	887	38.96	6.17	0.17	0.29
9	A'	767	767	55.06	2.89	0.57	0.73
10	A'	518	518	12.59	1.71	0.75	0.86
11	A'	236	236	2.10	0.15	0.44	0.61
12	A"	3151	3151	25.35	53.90	0.75	0.86
13	A"	1433	1433	29.07	2.02	0.75	0.86
14	A"	1304	1304	13.84	14.21	0.75	0.86
15	A"	1155	1155	101.14	1.11	0.75	0.86
16	A"	971	971	82.89	3.20	0.75	0.86
17	A"	376	376	0.13	0.29	0.75	0.86
18	A"	115	115	2.15	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.830	0.000
C2	0.357	0.630	0.000
F3	-0.388	-1.619	0.000
F4	-0.388	0.922	1.101
F5	-0.388	0.922	-1.101
H6	1.326	-1.051	-0.895
H7	1.326	-1.051	0.895
H8	1.235	1.281	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5088	1.3782	2.3569	2.3569	1.0917	1.0917	2.1671
C2	1.5088		2.3690	1.3611	1.3611	2.1365	2.1365	1.0929
F3	1.3782	2.3690		2.7692	2.7692	2.0156	2.0156	3.3232
F4	2.3569	1.3611	2.7692		2.2012	3.2885	2.6221	1.9938
F5	2.3569	1.3611	2.7692	2.2012		2.6221	3.2885	1.9938
H6	1.0917	2.1365	2.0156	3.2885	2.6221		1.7894	2.4992
H7	1.0917	2.1365	2.0156	2.6221	3.2885	1.7894		2.4992
H8	2.1671	1.0929	3.3232	1.9938	1.9938	2.4992	2.4992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.316	C1	C2	F5	110.316
C1	C2	H8	111.814	C2	C1	F3	110.208
C2	C1	H6	109.437	C2	C1	H7	109.437
F3	C1	H6	108.832	F3	C1	H7	108.832
F4	C2	F5	107.918	F4	C2	H8	108.178
F5	C2	H8	108.178	H6	C1	H7	110.081

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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