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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	-377.502072
Energy at 298.15K
HF Energy	-377.130085
Nuclear repulsion energy	190.777867

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	3157	3157	19.97	32.32	0.66	0.80
2	A	3123	3123	20.99	90.89	0.30	0.47
3	A	3092	3092	15.31	118.81	0.06	0.12
4	A	1511	1511	5.15	4.43	0.74	0.85
5	A	1468	1468	12.53	2.00	0.46	0.63
6	A	1413	1413	15.89	2.99	0.74	0.85
7	A	1358	1358	13.42	1.82	0.75	0.86
8	A	1279	1279	11.55	5.20	0.71	0.83
9	A	1165	1165	86.06	4.14	0.66	0.79
10	A	1145	1145	6.82	1.66	0.30	0.46
11	A	1109	1109	260.29	0.42	0.47	0.64
12	A	1088	1088	27.12	5.90	0.47	0.64
13	A	916	916	37.92	4.28	0.29	0.45
14	A	579	579	3.82	1.97	0.32	0.48
15	A	479	479	19.16	0.66	0.73	0.84
16	A	428	428	4.92	1.46	0.49	0.66
17	A	246	246	8.25	0.07	0.60	0.75
18	A	118	118	8.32	0.04	0.69	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.587	-0.288
C2	0.465	0.019	0.327
F3	-1.882	0.109	0.154
F4	1.531	-0.763	-0.005
F5	0.685	1.259	-0.181
H6	-0.714	-0.516	-1.372
H7	-0.862	-1.626	0.020
H8	0.413	0.102	1.411

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5094	1.3816	2.3281	2.3553	1.0876	1.0874	2.1829
C2	1.5094		2.3546	1.3640	1.3583	2.1361	2.1364	1.0877
F3	1.3816	2.3546		3.5262	2.8329	2.0201	2.0165	2.6160
F4	2.3281	1.3640	3.5262		2.1995	2.6401	2.5448	2.0010
F5	2.3553	1.3583	2.8329	2.1995		2.5549	3.2807	1.9871
H6	1.0876	2.1361	2.0201	2.6401	2.5549		1.7864	3.0647
H7	1.0874	2.1364	2.0165	2.5448	3.2807	1.7864		2.5584
H8	2.1829	1.0877	2.6160	2.0010	1.9871	3.0647	2.5584

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

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	108.136	C1	C2	F5	110.321
C1	C2	H8	113.397	C2	C1	F3	108.988
C2	C1	H6	109.609	C2	C1	H7	109.638
F3	C1	H6	109.211	F3	C1	H7	108.934
F4	C2	F5	107.793	F4	C2	H8	108.893
F5	C2	H8	108.151	H6	C1	H7	110.436

	hartrees
Energy at 0K	-377.499943
Energy at 298.15K
HF Energy	-377.127950
Nuclear repulsion energy	193.523289

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'	3096	3096	53.15	130.16	0.05	0.10
2	A'	3079	3079	3.53	66.86	0.28	0.44
3	A'	1505	1505	6.82	4.19	0.74	0.85
4	A'	1446	1446	14.08	2.24	0.31	0.48
5	A'	1429	1429	23.90	2.30	0.62	0.77
6	A'	1191	1191	119.26	3.73	0.30	0.46
7	A'	1107	1107	26.29	3.24	0.75	0.86
8	A'	880	880	34.01	6.41	0.12	0.22
9	A'	764	764	51.04	2.63	0.50	0.67
10	A'	518	518	11.79	1.29	0.74	0.85
11	A'	237	237	1.73	0.20	0.48	0.65
12	A"	3138	3138	15.01	49.30	0.75	0.86
13	A"	1401	1401	20.85	1.23	0.75	0.86
14	A"	1295	1295	16.28	9.14	0.75	0.86
15	A"	1141	1141	110.25	1.14	0.75	0.86
16	A"	961	961	74.98	2.59	0.75	0.86
17	A"	372	372	0.28	0.24	0.75	0.86
18	A"	116	116	2.01	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.832	0.000
C2	0.358	0.627	0.000
F3	-0.387	-1.624	0.000
F4	-0.387	0.926	1.097
F5	-0.387	0.926	-1.097
H6	1.323	-1.050	-0.892
H7	1.323	-1.050	0.892
H8	1.240	1.268	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5083	1.3762	2.3586	2.3586	1.0886	1.0886	2.1591
C2	1.5083		2.3714	1.3595	1.3595	2.1308	2.1308	1.0902
F3	1.3762	2.3714		2.7764	2.7764	2.0130	2.0130	3.3183
F4	2.3586	1.3595	2.7764		2.1944	3.2844	2.6217	1.9920
F5	2.3586	1.3595	2.7764	2.1944		2.6217	3.2844	1.9920
H6	1.0886	2.1308	2.0130	3.2844	2.6217		1.7838	2.4846
H7	1.0886	2.1308	2.0130	2.6217	3.2844	1.7838		2.4846
H8	2.1591	1.0902	3.3183	1.9920	1.9920	2.4846	2.4846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.557	C1	C2	F5	110.557
C1	C2	H8	111.366	C2	C1	F3	110.510
C2	C1	H6	109.201	C2	C1	H7	109.201
F3	C1	H6	108.948	F3	C1	H7	108.948
F4	C2	F5	107.621	F4	C2	H8	108.310
F5	C2	H8	108.310	H6	C1	H7	110.022

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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