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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	-377.100965
Energy at 298.15K	-377.095051
HF Energy	-375.785899
Nuclear repulsion energy	193.037996

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	3345	3151	67.56	27.44	0.08	0.15
2	A	3327	3135	9.91	100.44	0.54	0.70
3	A	3274	3085	22.42	92.66	0.10	0.18
4	A	1664	1568	5.01	8.43	0.75	0.86
5	A	1632	1537	16.86	2.26	0.45	0.63
6	A	1570	1480	39.48	4.26	0.75	0.85
7	A	1492	1406	40.44	2.67	0.75	0.86
8	A	1386	1306	18.65	8.89	0.73	0.84
9	A	1292	1218	125.79	4.62	0.73	0.84
10	A	1259	1186	119.46	4.81	0.75	0.86
11	A	1244	1173	101.29	1.51	0.17	0.29
12	A	1211	1141	77.43	5.20	0.46	0.63
13	A	1003	945	39.14	5.56	0.31	0.48
14	A	626	590	6.14	1.45	0.37	0.54
15	A	521	491	24.48	0.57	0.73	0.84
16	A	462	436	6.94	1.37	0.47	0.64
17	A	263	248	10.09	0.04	0.49	0.65
18	A	128	121	9.48	0.00	0.68	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	-0.614	-0.276
C2	0.465	0.022	0.335
F3	-1.871	0.096	0.144
F4	1.551	-0.739	-0.013
F5	0.636	1.273	-0.183
H6	-0.676	-0.564	-1.364
H7	-0.841	-1.653	0.050
H8	0.418	0.101	1.423

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5050	1.3879	2.3244	2.3454	1.0924	1.0924	2.1841
C2	1.5050		2.3455	1.3706	1.3644	2.1284	2.1431	1.0920
F3	1.3879	2.3455		3.5263	2.7889	2.0350	2.0320	2.6217
F4	2.3244	1.3706	3.5263		2.2167	2.6105	2.5616	2.0126
F5	2.3454	1.3644	2.7889	2.2167		2.5472	3.2855	1.9995
H6	1.0924	2.1284	2.0350	2.6105	2.5472		1.7917	3.0665
H7	1.0924	2.1431	2.0320	2.5616	3.2855	1.7917		2.5589
H8	2.1841	1.0920	2.6217	2.0126	1.9995	3.0665	2.5589

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

using model chemistry: G2

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	108.088	C1	C2	F5	110.007
C1	C2	H8	113.034	C2	C1	F3	108.461
C2	C1	H6	109.646	C2	C1	H7	110.015
F3	C1	H6	109.430	F3	C1	H7	109.156
F4	C2	F5	107.938	F4	C2	H8	109.090
F5	C2	H8	108.559	H6	C1	H7	110.104

	hartrees
Energy at 0K	-377.098895
Energy at 298.15K	-377.092990
HF Energy	-375.782869
Nuclear repulsion energy	196.018037

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'	3309	3117	68.92	84.88	0.15	0.26
2	A'	3263	3074	17.35	80.41	0.19	0.32
3	A'	1661	1565	5.94	6.46	0.75	0.86
4	A'	1605	1513	36.04	3.30	0.46	0.63
5	A'	1576	1485	37.61	3.12	0.72	0.84
6	A'	1311	1235	144.74	5.51	0.50	0.66
7	A'	1221	1150	21.97	3.53	0.75	0.86
8	A'	963	908	47.79	7.97	0.18	0.30
9	A'	826	778	64.28	2.48	0.50	0.67
10	A'	556	524	16.32	1.16	0.75	0.86
11	A'	253	238	2.48	0.09	0.35	0.52
12	A"	3318	3127	36.83	52.25	0.75	0.86
13	A"	1568	1477	50.90	1.65	0.75	0.86
14	A"	1406	1325	24.19	14.71	0.75	0.86
15	A"	1286	1211	107.10	1.21	0.75	0.86
16	A"	1075	1013	67.11	3.59	0.75	0.86
17	A"	401	378	0.11	0.10	0.75	0.86
18	A"	122	115	2.70	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.755	-0.819	0.000
C2	0.362	0.632	0.000
F3	-0.393	-1.593	0.000
F4	-0.393	0.903	1.105
F5	-0.393	0.903	-1.105
H6	1.341	-1.044	-0.895
H7	1.341	-1.044	0.895
H8	1.230	1.299	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5040	1.3842	2.3464	2.3464	1.0934	1.0934	2.1716
C2	1.5040		2.3499	1.3660	1.3660	2.1377	2.1377	1.0945
F3	1.3842	2.3499		2.7292	2.7292	2.0275	2.0275	3.3166
F4	2.3464	1.3660	2.7292		2.2109	3.2863	2.6157	2.0037
F5	2.3464	1.3660	2.7292	2.2109		2.6157	3.2863	2.0037
H6	1.0934	2.1377	2.0275	3.2863	2.6157		1.7902	2.5110
H7	1.0934	2.1377	2.0275	2.6157	3.2863	1.7902		2.5110
H8	2.1716	1.0945	3.3166	2.0037	2.0037	2.5110	2.5110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.045	C1	C2	F5	110.045
C1	C2	H8	111.810	C2	C1	F3	109.413
C2	C1	H6	109.721	C2	C1	H7	109.721
F3	C1	H6	109.076	F3	C1	H7	109.076
F4	C2	F5	107.834	F4	C2	H8	108.501
F5	C2	H8	108.501	H6	C1	H7	109.816

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

using model chemistry: G2

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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