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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	-374.299765
Energy at 298.15K
HF Energy	-373.746763
Nuclear repulsion energy	187.029887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3041	41.08
2	A	3119	3023	17.47
3	A	3082	2987	10.18
4	A	1589	1540	1.96
5	A	1485	1440	6.90
6	A	1481	1436	26.88
7	A	1394	1351	22.54
8	A	1289	1250	8.00
9	A	1184	1148	70.46
10	A	1144	1109	24.14
11	A	1130	1095	79.04
12	A	1088	1054	19.76
13	A	929	900	20.34
14	A	553	536	6.08
15	A	449	435	21.95
16	A	410	398	7.54
17	A	218	211	11.20
18	A	120	116	9.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.761	-0.595	-0.318
C2	0.463	0.025	0.337
F3	-1.915	0.084	0.168
F4	1.563	-0.780	0.008
F5	0.676	1.304	-0.184
H6	-0.678	-0.481	-1.405
H7	-0.806	-1.657	-0.056
H8	0.358	0.090	1.422

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5208	1.4247	2.3535	2.3855	1.0952	1.0942	2.1795
C2	1.5208		2.3853	1.4017	1.3974	2.1428	2.1436	1.0921
F3	1.4247	2.3853		3.5870	2.8857	2.0788	2.0756	2.5963
F4	2.3535	1.4017	3.5870		2.2736	2.6657	2.5267	2.0511
F5	2.3855	1.3974	2.8857	2.2736		2.5519	3.3138	2.0379
H6	1.0952	2.1428	2.0788	2.6657	2.5519		1.7933	3.0641
H7	1.0942	2.1436	2.0756	2.5267	3.3138	1.7933		2.5676
H8	2.1795	1.0921	2.5963	2.0511	2.0379	3.0641	2.5676

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

using model chemistry: QCISD/3-21G

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	107.211	C1	C2	F5	109.594
C1	C2	H8	112.012	C2	C1	F3	108.111
C2	C1	H6	108.905	C2	C1	H7	109.024
F3	C1	H6	110.481	F3	C1	H7	110.286
F4	C2	F5	108.634	F4	C2	H8	110.046
F5	C2	H8	109.272	H6	C1	H7	109.986

	hartrees
Energy at 0K	-374.296319
Energy at 298.15K
HF Energy	-373.742189
Nuclear repulsion energy	189.859577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2998	54.63
2	A'	3070	2975	9.46
3	A'	1584	1535	1.67
4	A'	1508	1462	9.95
5	A'	1438	1393	24.27
6	A'	1173	1137	67.58
7	A'	1081	1047	3.02
8	A'	871	844	32.49
9	A'	733	711	40.73
10	A'	480	466	16.99
11	A'	217	210	2.26
12	A"	3116	3020	22.47
13	A"	1481	1435	34.70
14	A"	1323	1282	7.45
15	A"	1184	1148	46.80
16	A"	1014	983	41.37
17	A"	343	332	0.00
18	A"	115	111	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.770	-0.822	0.000
C2	0.366	0.643	0.000
F3	-0.400	-1.633	0.000
F4	-0.400	0.919	1.137
F5	-0.400	0.919	-1.137
H6	1.366	-1.028	-0.897
H7	1.366	-1.028	0.897
H8	1.251	1.288	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5200	1.4239	2.3863	2.3863	1.0956	1.0956	2.1640
C2	1.5200		2.4021	1.3985	1.3985	2.1432	2.1432	1.0945
F3	1.4239	2.4021		2.7943	2.7943	2.0708	2.0708	3.3554
F4	2.3863	1.3985	2.7943		2.2738	3.3229	2.6390	2.0381
F5	2.3863	1.3985	2.7943	2.2738		2.6390	3.3229	2.0381
H6	1.0956	2.1432	2.0708	3.3229	2.6390		1.7932	2.4853
H7	1.0956	2.1432	2.0708	2.6390	3.3229	1.7932		2.4853
H8	2.1640	1.0945	3.3554	2.0381	2.0381	2.4853	2.4853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.623	C1	C2	F5	109.623
C1	C2	H8	110.668	C2	C1	F3	109.321
C2	C1	H6	108.962	C2	C1	H7	108.962
F3	C1	H6	109.869	F3	C1	H7	109.869
F4	C2	F5	108.761	F4	C2	H8	109.067
F5	C2	H8	109.067	H6	C1	H7	109.837

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

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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