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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	-376.281778
Energy at 298.15K
HF Energy	-375.760774
Nuclear repulsion energy	182.789497

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	3222	3110	19.58	22.07	0.43	0.60
2	A	3208	3096	10.01	84.08	0.36	0.53
3	A	3126	3018	15.36	102.23	0.08	0.14
4	A	1529	1476	7.29	6.53	0.75	0.86
5	A	1442	1392	4.38	3.33	0.66	0.80
6	A	1388	1339	17.73	5.09	0.75	0.85
7	A	1322	1276	12.66	2.40	0.71	0.83
8	A	1225	1183	8.49	9.89	0.70	0.82
9	A	1142	1102	16.08	5.79	0.67	0.80
10	A	1090	1052	43.83	5.04	0.60	0.75
11	A	986	952	177.04	1.97	0.29	0.45
12	A	963	930	19.19	14.04	0.35	0.52
13	A	874	844	67.89	7.93	0.35	0.52
14	A	519	501	7.50	3.86	0.29	0.45
15	A	439	423	29.12	1.08	0.73	0.84
16	A	385	372	7.47	2.40	0.61	0.76
17	A	239	231	15.93	0.16	0.63	0.77
18	A	102	98	16.19	0.11	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.570	-0.368
C2	0.445	0.017	0.341
F3	-1.966	0.088	0.197
F4	1.578	-0.830	0.024
F5	0.748	1.322	-0.184
H6	-0.755	-0.358	-1.444
H7	-0.868	-1.644	-0.159
H8	0.372	0.101	1.430

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5313	1.4713	2.4029	2.4384	1.0972	1.0975	2.2381
C2	1.5313		2.4168	1.4493	1.4392	2.1837	2.1756	1.0950
F3	1.4713	2.4168		3.6653	3.0060	2.0883	2.0818	2.6436
F4	2.4029	1.4493	3.6653		2.3158	2.7969	2.5845	2.0730
F5	2.4384	1.4392	3.0060	2.3158		2.5827	3.3780	2.0590
H6	1.0972	2.1837	2.0883	2.7969	2.5827		1.8217	3.1217
H7	1.0975	2.1756	2.0818	2.5845	3.3780	1.8217		2.6663
H8	2.2381	1.0950	2.6436	2.0730	2.0590	3.1217	2.6663

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

using model chemistry: MP2/SDD

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	107.417	C1	C2	F5	110.308
C1	C2	H8	115.902	C2	C1	F3	107.184
C2	C1	H6	111.285	C2	C1	H7	110.626
F3	C1	H6	107.907	F3	C1	H7	107.384
F4	C2	F5	106.592	F4	C2	H8	108.320
F5	C2	H8	107.907	H6	C1	H7	112.207

	hartrees
Energy at 0K	-376.277776
Energy at 298.15K
HF Energy	-375.756596
Nuclear repulsion energy	185.683261

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'	3167	3057	38.36	86.90	0.16	0.28
2	A'	3110	3002	19.55	96.25	0.11	0.20
3	A'	1527	1474	7.67	6.62	0.75	0.86
4	A'	1436	1386	5.29	0.66	0.74	0.85
5	A'	1389	1341	18.59	5.80	0.75	0.86
6	A'	1126	1087	64.85	7.22	0.43	0.60
7	A'	993	959	9.45	3.87	0.75	0.86
8	A'	835	806	47.92	11.80	0.04	0.08
9	A'	694	670	61.15	5.03	0.58	0.74
10	A'	443	428	16.96	2.67	0.72	0.84
11	A'	227	219	2.94	0.44	0.57	0.73
12	A"	3194	3083	12.53	42.93	0.75	0.86
13	A"	1377	1330	19.21	1.85	0.75	0.86
14	A"	1238	1195	10.90	19.13	0.75	0.86
15	A"	1088	1051	46.18	0.19	0.75	0.86
16	A"	901	870	109.31	7.42	0.75	0.86
17	A"	349	337	0.22	0.49	0.75	0.86
18	A"	111	107	3.77	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	-0.838	0.000
C2	0.389	0.641	0.000
F3	-0.408	-1.681	0.000
F4	-0.408	0.952	1.159
F5	-0.408	0.952	-1.159
H6	1.355	-1.075	-0.910
H7	1.355	-1.075	0.910
H8	1.249	1.325	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5312	1.4618	2.4440	2.4440	1.0992	1.0992	2.2118
C2	1.5312		2.4545	1.4403	1.4403	2.1690	2.1690	1.0987
F3	1.4618	2.4545		2.8765	2.8765	2.0749	2.0749	3.4321
F4	2.4440	1.4403	2.8765		2.3170	3.3906	2.6977	2.0557
F5	2.4440	1.4403	2.8765	2.3170		2.6977	3.3906	2.0557
H6	1.0992	2.1690	2.0749	3.3906	2.6977		1.8207	2.5687
H7	1.0992	2.1690	2.0749	2.6977	3.3906	1.8207		2.5687
H8	2.2118	1.0987	3.4321	2.0557	2.0557	2.5687	2.5687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.636	C1	C2	F5	110.636
C1	C2	H8	113.477	C2	C1	F3	110.161
C2	C1	H6	110.006	C2	C1	H7	110.006
F3	C1	H6	107.382	F3	C1	H7	107.382
F4	C2	F5	107.100	F4	C2	H8	107.356
F5	C2	H8	107.356	H6	C1	H7	111.832

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

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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