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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	-376.873001
Energy at 298.15K
HF Energy	-375.937813
Nuclear repulsion energy	193.188901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3041	25.27
2	A	3240	3012	21.29
3	A	3205	2980	16.46
4	A	1583	1472	6.60
5	A	1563	1454	15.77
6	A	1495	1390	25.71
7	A	1431	1331	20.99
8	A	1346	1251	19.43
9	A	1256	1168	109.98
10	A	1223	1137	170.70
11	A	1208	1123	83.29
12	A	1184	1101	37.83
13	A	972	904	31.75
14	A	619	576	4.98
15	A	504	469	20.47
16	A	454	422	6.03
17	A	257	239	8.68
18	A	127	118	8.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.583	-0.279
C2	0.465	0.020	0.323
F3	-1.857	0.114	0.149
F4	1.512	-0.752	-0.007
F5	0.679	1.240	-0.180
H6	-0.710	-0.528	-1.356
H7	-0.861	-1.612	0.036
H8	0.411	0.100	1.399

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5018	1.3591	2.3057	2.3315	1.0803	1.0799	2.1631
C2	1.5018		2.3307	1.3415	1.3372	2.1214	2.1223	1.0800
F3	1.3591	2.3307		3.4818	2.7942	1.9985	1.9956	2.5893
F4	2.3057	1.3415	3.4818		2.1659	2.6087	2.5245	1.9784
F5	2.3315	1.3372	2.7942	2.1659		2.5369	3.2484	1.9659
H6	1.0803	2.1214	1.9985	2.6087	2.5369		1.7710	3.0396
H7	1.0799	2.1223	1.9956	2.5245	3.2484	1.7710		2.5308
H8	2.1631	1.0800	2.5893	1.9784	1.9659	3.0396	2.5308

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

using model chemistry: CISD/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	108.244	C1	C2	F5	110.287
C1	C2	H8	112.806	C2	C1	F3	109.013
C2	C1	H6	109.404	C2	C1	H7	109.494
F3	C1	H6	109.498	F3	C1	H7	109.277
F4	C2	F5	107.917	F4	C2	H8	109.099
F5	C2	H8	108.370	H6	C1	H7	110.137

	hartrees
Energy at 0K	-376.870796
Energy at 298.15K
HF Energy	-375.935461
Nuclear repulsion energy	195.941413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	2992	53.59
2	A'	3194	2970	6.81
3	A'	1578	1467	10.07
4	A'	1540	1432	28.59
5	A'	1506	1401	21.41
6	A'	1281	1191	132.93
7	A'	1198	1114	26.44
8	A'	934	868	35.76
9	A'	810	753	55.41
10	A'	554	515	14.57
11	A'	249	231	2.04
12	A"	3254	3026	18.00
13	A"	1488	1384	35.39
14	A"	1365	1269	26.84
15	A"	1241	1154	118.52
16	A"	1029	957	53.53
17	A"	389	362	0.19
18	A"	124	116	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	-0.828	0.000
C2	0.350	0.624	0.000
F3	-0.382	-1.604	0.000
F4	-0.382	0.916	1.081
F5	-0.382	0.916	-1.081
H6	1.312	-1.042	-0.885
H7	1.312	-1.042	0.885
H8	1.230	1.254	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5006	1.3549	2.3337	2.3337	1.0810	1.0810	2.1419
C2	1.5006		2.3454	1.3381	1.3381	2.1172	2.1172	1.0822
F3	1.3549	2.3454		2.7425	2.7425	1.9921	1.9921	3.2817
F4	2.3337	1.3381	2.7425		2.1615	3.2510	2.5971	1.9703
F5	2.3337	1.3381	2.7425	2.1615		2.5971	3.2510	1.9703
H6	1.0810	2.1172	1.9921	3.2510	2.5971		1.7691	2.4620
H7	1.0810	2.1172	1.9921	2.5971	3.2510	1.7691		2.4620
H8	2.1419	1.0822	3.2817	1.9703	1.9703	2.4620	2.4620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.461	C1	C2	F5	110.461
C1	C2	H8	111.017	C2	C1	F3	110.339
C2	C1	H6	109.114	C2	C1	H7	109.114
F3	C1	H6	109.216	F3	C1	H7	109.216
F4	C2	F5	107.740	F4	C2	H8	108.533
F5	C2	H8	108.533	H6	C1	H7	109.829

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

using model chemistry: CISD/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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