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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	-375.081092
Energy at 298.15K
HF Energy	-374.903052
Nuclear repulsion energy	187.858255

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	3179	3179	39.29	27.54	0.45	0.62
2	A	3156	3156	23.56	87.01	0.48	0.65
3	A	3122	3122	10.75	94.18	0.10	0.19
4	A	1594	1594	2.62	12.17	0.74	0.85
5	A	1492	1492	9.69	4.76	0.74	0.85
6	A	1480	1480	22.27	8.42	0.74	0.85
7	A	1395	1395	20.44	4.82	0.75	0.86
8	A	1297	1297	6.59	10.99	0.73	0.85
9	A	1175	1175	70.75	4.49	0.69	0.82
10	A	1153	1153	27.94	3.94	0.65	0.79
11	A	1126	1126	104.24	2.60	0.50	0.67
12	A	1088	1088	12.19	7.68	0.50	0.66
13	A	935	935	22.66	6.43	0.30	0.46
14	A	554	554	5.26	2.36	0.42	0.59
15	A	450	450	20.01	0.95	0.73	0.85
16	A	411	411	7.33	1.91	0.56	0.72
17	A	217	217	10.59	0.06	0.60	0.75
18	A	123	123	9.03	0.05	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	-0.592	-0.313
C2	0.462	0.026	0.336
F3	-1.908	0.080	0.163
F4	1.556	-0.777	0.005
F5	0.669	1.301	-0.182
H6	-0.665	-0.484	-1.394
H7	-0.794	-1.649	-0.050
H8	0.358	0.090	1.417

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5108	1.4173	2.3401	2.3730	1.0904	1.0893	2.1669
C2	1.5108		2.3765	1.3974	1.3923	2.1268	2.1287	1.0877
F3	1.4173	2.3765		3.5723	2.8730	2.0707	2.0675	2.5898
F4	2.3401	1.3974	3.5723		2.2675	2.6418	2.5078	2.0447
F5	2.3730	1.3923	2.8730	2.2675		2.5374	3.2960	2.0301
H6	1.0904	2.1268	2.0707	2.6418	2.5374		1.7827	3.0461
H7	1.0893	2.1287	2.0675	2.5078	3.2960	1.7827		2.5504
H8	2.1669	1.0877	2.5898	2.0447	2.0301	3.0461	2.5504

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

using model chemistry: B2PLYP=FULLultrafine/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	107.094	C1	C2	F5	109.582
C1	C2	H8	111.979	C2	C1	F3	108.473
C2	C1	H6	108.620	C2	C1	H7	108.830
F3	C1	H6	110.656	F3	C1	H7	110.462
F4	C2	F5	108.741	F4	C2	H8	110.107
F5	C2	H8	109.270	H6	C1	H7	109.747

	hartrees
Energy at 0K	-375.077616
Energy at 298.15K
HF Energy	-374.899260
Nuclear repulsion energy	190.646609

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'	3129	3129	61.05	98.70	0.08	0.15
2	A'	3108	3108	9.15	59.42	0.40	0.57
3	A'	1588	1588	2.33	13.00	0.74	0.85
4	A'	1514	1514	8.59	2.66	0.74	0.85
5	A'	1443	1443	26.27	8.52	0.69	0.81
6	A'	1177	1177	74.60	6.11	0.48	0.65
7	A'	1082	1082	5.56	3.22	0.72	0.84
8	A'	881	881	32.47	8.47	0.14	0.25
9	A'	738	738	39.73	3.52	0.53	0.69
10	A'	479	479	15.06	2.21	0.75	0.86
11	A'	217	217	2.09	0.15	0.53	0.69
12	A"	3158	3158	23.77	53.75	0.75	0.86
13	A"	1475	1475	33.68	2.45	0.75	0.86
14	A"	1329	1329	6.19	24.56	0.75	0.86
15	A"	1175	1175	52.71	0.81	0.75	0.86
16	A"	1010	1010	48.83	5.04	0.75	0.86
17	A"	344	344	0.00	0.24	0.75	0.86
18	A"	116	116	2.33	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.763	-0.818	0.000
C2	0.365	0.639	0.000
F3	-0.398	-1.629	0.000
F4	-0.398	0.916	1.133
F5	-0.398	0.916	-1.133
H6	1.359	-1.018	-0.891
H7	1.359	-1.018	0.891
H8	1.249	1.276	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5105	1.4160	2.3747	2.3747	1.0908	1.0908	2.1500
C2	1.5105		2.3931	1.3937	1.3937	2.1283	2.1283	1.0901
F3	1.4160	2.3931		2.7866	2.7866	2.0624	2.0624	3.3399
F4	2.3747	1.3937	2.7866		2.2665	3.3057	2.6245	2.0314
F5	2.3747	1.3937	2.7866	2.2665		2.6245	3.3057	2.0314
H6	1.0908	2.1283	2.0624	3.3057	2.6245		1.7824	2.4640
H7	1.0908	2.1283	2.0624	2.6245	3.3057	1.7824		2.4640
H8	2.1500	1.0901	3.3399	2.0314	2.0314	2.4640	2.4640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.640	C1	C2	F5	109.640
C1	C2	H8	110.485	C2	C1	F3	109.676
C2	C1	H6	108.734	C2	C1	H7	108.734
F3	C1	H6	110.046	F3	C1	H7	110.046
F4	C2	F5	108.801	F4	C2	H8	109.123
F5	C2	H8	109.123	H6	C1	H7	109.576

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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