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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	-377.127554
Energy at 298.15K	-377.121699
HF Energy	-375.774039
Nuclear repulsion energy	193.032284

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	3328	3328	63.79	23.63	0.20	0.33
2	A	3311	3311	13.74	106.44	0.48	0.65
3	A	3256	3256	22.05	93.56	0.10	0.19
4	A	1647	1647	4.80	8.18	0.75	0.86
5	A	1620	1620	17.95	2.29	0.40	0.58
6	A	1560	1560	37.83	4.20	0.75	0.85
7	A	1481	1481	37.26	2.63	0.75	0.86
8	A	1384	1384	18.65	8.79	0.73	0.84
9	A	1284	1284	134.09	4.76	0.74	0.85
10	A	1250	1250	134.40	4.75	0.75	0.86
11	A	1233	1233	104.40	1.62	0.21	0.35
12	A	1199	1199	85.03	4.83	0.49	0.66
13	A	993	993	40.59	5.42	0.33	0.49
14	A	632	632	6.29	1.54	0.42	0.59
15	A	516	516	24.87	0.60	0.73	0.85
16	A	464	464	7.05	1.50	0.49	0.65
17	A	262	262	10.51	0.04	0.54	0.70
18	A	128	128	10.24	0.01	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.587	-0.279
C2	0.468	0.020	0.325
F3	-1.856	0.118	0.151
F4	1.513	-0.750	-0.008
F5	0.678	1.238	-0.183
H6	-0.718	-0.533	-1.360
H7	-0.875	-1.618	0.039
H8	0.418	0.102	1.402

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5097	1.3600	2.3103	2.3346	1.0839	1.0837	2.1736
C2	1.5097		2.3332	1.3406	1.3356	2.1339	2.1379	1.0816
F3	1.3600	2.3332		3.4834	2.7914	2.0001	1.9970	2.5964
F4	2.3103	1.3406	3.4834		2.1634	2.6184	2.5415	1.9785
F5	2.3346	1.3356	2.7914	2.1634		2.5441	3.2584	1.9675
H6	1.0839	2.1339	2.0001	2.6184	2.5441		1.7770	3.0538
H7	1.0837	2.1379	1.9970	2.5415	3.2584	1.7770		2.5475
H8	2.1736	1.0816	2.5964	1.9785	1.9675	3.0538	2.5475

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

using model chemistry: CBS-Q

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	108.155	C1	C2	F5	110.123
C1	C2	H8	112.989	C2	C1	F3	108.682
C2	C1	H6	109.629	C2	C1	H7	109.958
F3	C1	H6	109.330	F3	C1	H7	109.086
F4	C2	F5	107.871	F4	C2	H8	109.067
F5	C2	H8	108.509	H6	C1	H7	110.130

	hartrees
Energy at 0K	-377.125291
Energy at 298.15K	-377.119443
HF Energy	-375.771174
Nuclear repulsion energy	195.954237

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'	3289	3289	69.13	85.88	0.15	0.25
2	A'	3245	3245	16.50	79.80	0.20	0.33
3	A'	1643	1643	6.16	6.40	0.75	0.86
4	A'	1594	1594	35.67	3.01	0.40	0.57
5	A'	1560	1560	37.37	3.19	0.72	0.83
6	A'	1303	1303	157.35	5.12	0.55	0.71
7	A'	1210	1210	26.01	3.52	0.75	0.86
8	A'	950	950	49.70	7.46	0.18	0.30
9	A'	823	823	65.98	2.66	0.52	0.69
10	A'	566	566	17.42	1.37	0.75	0.85
11	A'	251	251	2.67	0.11	0.43	0.60
12	A"	3305	3305	35.61	52.98	0.75	0.86
13	A"	1559	1559	47.38	1.73	0.75	0.86
14	A"	1404	1404	24.30	14.69	0.75	0.86
15	A"	1276	1276	122.08	1.28	0.75	0.86
16	A"	1064	1064	68.99	3.57	0.75	0.86
17	A"	397	397	0.11	0.13	0.75	0.86
18	A"	121	121	2.84	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.830	0.000
C2	0.351	0.629	0.000
F3	-0.384	-1.597	0.000
F4	-0.384	0.912	1.080
F5	-0.384	0.912	-1.080
H6	1.316	-1.055	-0.888
H7	1.316	-1.055	0.888
H8	1.223	1.272	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5085	1.3560	2.3351	2.3351	1.0848	1.0848	2.1581
C2	1.5085		2.3436	1.3366	1.3366	2.1339	2.1339	1.0839
F3	1.3560	2.3436		2.7312	2.7312	1.9932	1.9932	3.2881
F4	2.3351	1.3366	2.7312		2.1597	3.2604	2.6069	1.9696
F5	2.3351	1.3366	2.7312	2.1597		2.6069	3.2604	1.9696
H6	1.0848	2.1339	1.9932	3.2604	2.6069		1.7753	2.4918
H7	1.0848	2.1339	1.9932	2.6069	3.2604	1.7753		2.4918
H8	2.1581	1.0839	3.2881	1.9696	1.9696	2.4918	2.4918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.172	C1	C2	F5	110.172
C1	C2	H8	111.664	C2	C1	F3	109.684
C2	C1	H6	109.663	C2	C1	H7	109.663
F3	C1	H6	108.992	F3	C1	H7	108.992
F4	C2	F5	107.784	F4	C2	H8	108.471
F5	C2	H8	108.471	H6	C1	H7	109.830

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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