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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	-376.633870
Energy at 298.15K
HF Energy	-375.808290
Nuclear repulsion energy	189.885975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3014	18.56
2	A	3200	2988	15.54
3	A	3153	2945	14.80
4	A	1548	1446	5.01
5	A	1499	1400	12.80
6	A	1431	1336	25.42
7	A	1370	1279	21.95
8	A	1285	1200	13.14
9	A	1189	1110	81.02
10	A	1165	1087	25.95
11	A	1131	1057	218.98
12	A	1100	1027	57.49
13	A	932	871	39.77
14	A	575	537	4.88
15	A	484	452	22.89
16	A	427	399	6.49
17	A	248	231	10.30
18	A	122	114	10.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	-0.601	-0.289
C2	0.463	0.020	0.335
F3	-1.885	0.105	0.153
F4	1.544	-0.758	-0.007
F5	0.671	1.270	-0.184
H6	-0.707	-0.528	-1.374
H7	-0.862	-1.638	0.027
H8	0.418	0.104	1.419

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5114	1.3951	2.3327	2.3608	1.0889	1.0890	2.1943
C2	1.5114		2.3569	1.3755	1.3686	2.1422	2.1449	1.0884
F3	1.3951	2.3569		3.5403	2.8294	2.0295	2.0252	2.6286
F4	2.3327	1.3755	3.5403		2.2150	2.6444	2.5624	2.0109
F5	2.3608	1.3686	2.8294	2.2150		2.5586	3.2940	1.9981
H6	1.0889	2.1422	2.0295	2.6444	2.5586		1.7946	3.0766
H7	1.0890	2.1449	2.0252	2.5624	3.2940	1.7946		2.5710
H8	2.1943	1.0884	2.6286	2.0109	1.9981	3.0766	2.5710

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

using model chemistry: CCSD/6-31+G**

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	107.715	C1	C2	F5	110.012
C1	C2	H8	114.151	C2	C1	F3	108.305
C2	C1	H6	109.875	C2	C1	H7	110.078
F3	C1	H6	108.954	F3	C1	H7	108.600
F4	C2	F5	107.640	F4	C2	H8	108.846
F5	C2	H8	108.284	H6	C1	H7	110.970

	hartrees
Energy at 0K	-376.631307
Energy at 298.15K
HF Energy	-375.805392
Nuclear repulsion energy	192.778535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	2959	40.80
2	A'	3141	2933	10.27
3	A'	1545	1443	5.88
4	A'	1477	1379	22.78
5	A'	1449	1353	26.13
6	A'	1209	1129	105.46
7	A'	1118	1044	22.60
8	A'	900	840	41.55
9	A'	762	712	56.22
10	A'	510	476	14.17
11	A'	239	224	2.01
12	A"	3208	2996	14.01
13	A"	1425	1331	35.04
14	A"	1302	1215	18.64
15	A"	1169	1091	113.05
16	A"	984	919	71.09
17	A"	376	351	0.25
18	A"	123	115	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	-0.829	0.000
C2	0.364	0.631	0.000
F3	-0.392	-1.618	0.000
F4	-0.392	0.920	1.106
F5	-0.392	0.920	-1.106
H6	1.330	-1.054	-0.896
H7	1.330	-1.054	0.896
H8	1.234	1.289	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5104	1.3890	2.3637	2.3637	1.0901	1.0901	2.1719
C2	1.5104		2.3727	1.3699	1.3699	2.1389	2.1389	1.0911
F3	1.3890	2.3727		2.7684	2.7684	2.0211	2.0211	3.3307
F4	2.3637	1.3699	2.7684		2.2110	3.2965	2.6275	2.0008
F5	2.3637	1.3699	2.7684	2.2110		2.6275	3.2965	2.0008
H6	1.0901	2.1389	2.0211	3.2965	2.6275		1.7924	2.5099
H7	1.0901	2.1389	2.0211	2.6275	3.2965	1.7924		2.5099
H8	2.1719	1.0911	3.3307	2.0008	2.0008	2.5099	2.5099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.203	C1	C2	F5	110.203
C1	C2	H8	112.199	C2	C1	F3	109.766
C2	C1	H6	109.610	C2	C1	H7	109.610
F3	C1	H6	108.624	F3	C1	H7	108.624
F4	C2	F5	107.606	F4	C2	H8	108.244
F5	C2	H8	108.244	H6	C1	H7	110.585

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

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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