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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	-376.798449
Energy at 298.15K
HF Energy	-375.837223
Nuclear repulsion energy	188.775046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3151	3057
2	A	3124	3030
3	A	3078	2986
4	A	1479	1434
5	A	1445	1402
6	A	1376	1335
7	A	1321	1281
8	A	1246	1209
9	A	1157	1122
10	A	1125	1091
11	A	1084	1052
12	A	1057	1025
13	A	898	871
14	A	558	542
15	A	467	453
16	A	416	403
17	A	238	231
18	A	119	116

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.605	-0.288
C2	0.465	0.019	0.336
F3	-1.896	0.108	0.152
F4	1.554	-0.760	-0.008
F5	0.676	1.275	-0.185
H6	-0.712	-0.537	-1.387
H7	-0.869	-1.653	0.039
H8	0.421	0.105	1.434

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5196	1.4021	2.3475	2.3748	1.1022	1.1023	2.2118
C2	1.5196		2.3700	1.3827	1.3757	2.1592	2.1600	1.1018
F3	1.4021	2.3700		3.5611	2.8441	2.0458	2.0418	2.6481
F4	2.3475	1.3827	3.5611		2.2235	2.6611	2.5828	2.0280
F5	2.3748	1.3757	2.8441	2.2235		2.5791	3.3182	2.0132
H6	1.1022	2.1592	2.0458	2.6611	2.5791		1.8173	3.1064
H7	1.1023	2.1600	2.0418	2.5828	3.3182	1.8173		2.5889
H8	2.2118	1.1018	2.6481	2.0280	2.0132	3.1064	2.5889

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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	107.875	C1	C2	F5	110.113
C1	C2	H8	114.129	C2	C1	F3	108.355
C2	C1	H6	109.863	C2	C1	H7	109.913
F3	C1	H6	108.968	F3	C1	H7	108.640
F4	C2	F5	107.429	F4	C2	H8	108.900
F5	C2	H8	108.190	H6	C1	H7	111.045

	hartrees
Energy at 0K	-376.796297
Energy at 298.15K
HF Energy	-375.834903
Nuclear repulsion energy	191.660632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3094	3002
2	A'	3064	2973
3	A'	1473	1429
4	A'	1429	1386
5	A'	1391	1350
6	A'	1173	1138
7	A'	1077	1045
8	A'	872	846
9	A'	742	720
10	A'	498	483
11	A'	230	223
12	A"	3132	3038
13	A"	1368	1327
14	A"	1263	1225
15	A"	1119	1085
16	A"	941	913
17	A"	364	353
18	A"	120	116

Atom	x (Å)	y (Å)	z (Å)
C1	0.754	-0.835	0.000
C2	0.367	0.633	0.000
F3	-0.395	-1.627	0.000
F4	-0.395	0.927	1.109
F5	-0.395	0.927	-1.109
H6	1.340	-1.061	-0.907
H7	1.340	-1.061	0.907
H8	1.251	1.295	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5186	1.3957	2.3779	2.3779	1.1035	1.1035	2.1873
C2	1.5186		2.3852	1.3771	1.3771	2.1544	2.1544	1.1044
F3	1.3957	2.3852		2.7844	2.7844	2.0383	2.0383	3.3538
F4	2.3779	1.3771	2.7844		2.2187	3.3208	2.6461	2.0183
F5	2.3779	1.3771	2.7844	2.2187		2.6461	3.3208	2.0183
H6	1.1035	2.1544	2.0383	3.3208	2.6461		1.8147	2.5265
H7	1.1035	2.1544	2.0383	2.6461	3.3208	1.8147		2.5265
H8	2.1873	1.1044	3.3538	2.0183	2.0183	2.5265	2.5265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.315	C1	C2	F5	110.315
C1	C2	H8	112.039	C2	C1	F3	109.788
C2	C1	H6	109.481	C2	C1	H7	109.481
F3	C1	H6	108.726	F3	C1	H7	108.726
F4	C2	F5	107.335	F4	C2	H8	108.345
F5	C2	H8	108.345	H6	C1	H7	110.621

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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