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	hartrees
Energy at 0K	-377.207122
Energy at 298.15K
HF Energy	-377.207122
Nuclear repulsion energy	188.135197

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	3063	3063	15.50	38.96	0.71	0.83
2	A	3018	3018	22.14	100.59	0.26	0.42
3	A	2992	2992	16.27	143.86	0.05	0.10
4	A	1408	1408	6.61	4.33	0.72	0.84
5	A	1370	1370	12.22	1.76	0.68	0.81
6	A	1309	1309	11.50	2.63	0.74	0.85
7	A	1260	1260	6.41	1.57	0.75	0.86
8	A	1201	1201	9.57	3.86	0.68	0.81
9	A	1100	1100	65.95	3.93	0.64	0.78
10	A	1078	1078	19.22	2.20	0.10	0.17
11	A	1036	1036	254.67	0.42	0.36	0.53
12	A	1016	1016	35.80	7.28	0.40	0.57
13	A	861	861	41.45	4.71	0.25	0.40
14	A	544	544	2.75	2.33	0.23	0.37
15	A	451	451	16.64	0.63	0.73	0.84
16	A	403	403	4.58	1.49	0.42	0.59
17	A	232	232	7.40	0.08	0.51	0.67
18	A	108	108	7.39	0.05	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.592	-0.295
C2	0.465	0.020	0.332
F3	-1.907	0.107	0.157
F4	1.550	-0.777	-0.005
F5	0.695	1.280	-0.183
H6	-0.725	-0.513	-1.397
H7	-0.870	-1.649	0.018
H8	0.419	0.107	1.435

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5205	1.4023	2.3534	2.3843	1.1062	1.1063	2.2159
C2	1.5205		2.3800	1.3872	1.3803	2.1649	2.1603	1.1075
F3	1.4023	2.3800		3.5717	2.8737	2.0476	2.0440	2.6534
F4	2.3534	1.3872	3.5717		2.2345	2.6804	2.5729	2.0328
F5	2.3843	1.3803	2.8737	2.2345		2.5887	3.3269	2.0173
H6	1.1062	2.1649	2.0476	2.6804	2.5887		1.8206	3.1157
H7	1.1063	2.1603	2.0440	2.5729	3.3269	1.8206		2.5981
H8	2.2159	1.1075	2.6534	2.0328	2.0173	3.1157	2.5981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.980	C1	C2	F5	110.468
C1	C2	H8	114.035	C2	C1	F3	108.971
C2	C1	H6	110.017	C2	C1	H7	109.644
F3	C1	H6	108.862	F3	C1	H7	108.562
F4	C2	F5	107.680	F4	C2	H8	108.625
F5	C2	H8	107.863	H6	C1	H7	110.745

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	1.332
2	C	1.588
3	F	-0.481
4	F	-0.527
5	F	-0.696
6	H	-0.282
7	H	-0.379
8	H	-0.555

	x	y	z	Total
	-0.296	-1.439	0.339	1.507
CHELPG
AIM
ESP

	x	y	z
x	5.120	-0.050	-0.005
y	-0.050	4.916	0.070
z	-0.005	0.070	4.603

<r²>	114.218
(<r²>)^1/2	10.687

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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