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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	-374.231738
Energy at 298.15K
HF Energy	-373.748783
Nuclear repulsion energy	188.477544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3025	37.76
2	A	3230	3009	13.89
3	A	3189	2971	8.71
4	A	1633	1521	2.48
5	A	1536	1431	10.66
6	A	1525	1421	28.48
7	A	1437	1339	24.17
8	A	1330	1239	11.29
9	A	1229	1145	87.09
10	A	1186	1105	32.10
11	A	1175	1094	80.83
12	A	1136	1058	22.68
13	A	963	897	22.57
14	A	573	534	6.86
15	A	466	434	24.47
16	A	426	397	8.32
17	A	229	214	12.38
18	A	123	115	10.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.759	-0.587	-0.319
C2	0.459	0.024	0.333
F3	-1.901	0.087	0.169
F4	1.547	-0.778	0.010
F5	0.680	1.291	-0.182
H6	-0.683	-0.469	-1.397
H7	-0.809	-1.641	-0.062
H8	0.355	0.090	1.409

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5108	1.4127	2.3377	2.3700	1.0870	1.0860	2.1646
C2	1.5108		2.3671	1.3898	1.3857	2.1305	2.1298	1.0836
F3	1.4127	2.3671		3.5590	2.8700	2.0604	2.0570	2.5747
F4	2.3377	1.3898	3.5590		2.2520	2.6543	2.5103	2.0335
F5	2.3700	1.3857	2.8700	2.2520		2.5360	3.2907	2.0207
H6	1.0870	2.1305	2.0604	2.6543	2.5360		1.7802	3.0436
H7	1.0860	2.1298	2.0570	2.5103	3.2907	1.7802		2.5525
H8	2.1646	1.0836	2.5747	2.0335	2.0207	3.0436	2.5525

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

using model chemistry: CID/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	107.323	C1	C2	F5	109.740
C1	C2	H8	112.041	C2	C1	F3	108.082
C2	C1	H6	109.098	C2	C1	H7	109.110
F3	C1	H6	110.351	F3	C1	H7	110.139
F4	C2	F5	108.458	F4	C2	H8	109.981
F5	C2	H8	109.221	H6	C1	H7	110.019

	hartrees
Energy at 0K	-374.227954
Energy at 298.15K
HF Energy	-373.744258
Nuclear repulsion energy	191.354017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	2989	49.57
2	A'	3178	2960	8.14
3	A'	1628	1516	2.17
4	A'	1553	1447	10.55
5	A'	1489	1387	27.37
6	A'	1225	1141	80.89
7	A'	1129	1051	4.86
8	A'	907	845	36.78
9	A'	760	708	47.04
10	A'	497	463	19.12
11	A'	224	209	2.49
12	A"	3226	3005	19.45
13	A"	1525	1421	38.62
14	A"	1365	1271	10.76
15	A"	1227	1143	54.42
16	A"	1048	976	41.56
17	A"	357	332	0.01
18	A"	118	110	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.764	-0.818	0.000
C2	0.363	0.637	0.000
F3	-0.397	-1.622	0.000
F4	-0.397	0.914	1.126
F5	-0.397	0.914	-1.126
H6	1.353	-1.025	-0.890
H7	1.353	-1.025	0.890
H8	1.241	1.277	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5098	1.4114	2.3700	2.3700	1.0873	1.0873	2.1490
C2	1.5098		2.3840	1.3867	1.3867	2.1295	2.1295	1.0857
F3	1.4114	2.3840		2.7753	2.7753	2.0519	2.0519	3.3295
F4	2.3700	1.3867	2.7753		2.2526	3.2996	2.6225	2.0202
F5	2.3700	1.3867	2.7753	2.2526		2.6225	3.2996	2.0202
H6	1.0873	2.1295	2.0519	3.2996	2.6225		1.7800	2.4704
H7	1.0873	2.1295	2.0519	2.6225	3.2996	1.7800		2.4704
H8	2.1490	1.0857	3.3295	2.0202	2.0202	2.4704	2.4704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.742	C1	C2	F5	109.742
C1	C2	H8	110.719	C2	C1	F3	109.346
C2	C1	H6	109.070	C2	C1	H7	109.070
F3	C1	H6	109.732	F3	C1	H7	109.732
F4	C2	F5	108.628	F4	C2	H8	108.986
F5	C2	H8	108.986	H6	C1	H7	109.872

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

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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