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	hartrees
Energy at 0K	-377.312655
Energy at 298.15K
HF Energy	-377.312655
Nuclear repulsion energy	191.250534

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	3132	3132	16.39	33.95	0.67	0.81
2	A	3088	3088	23.33	82.82	0.28	0.44
3	A	3069	3069	14.60	137.59	0.05	0.10
4	A	1487	1487	6.30	3.76	0.73	0.84
5	A	1453	1453	14.16	1.37	0.54	0.70
6	A	1393	1393	17.04	2.24	0.74	0.85
7	A	1339	1339	10.75	1.40	0.75	0.86
8	A	1269	1269	14.92	3.47	0.66	0.80
9	A	1171	1171	89.86	3.91	0.54	0.70
10	A	1137	1137	9.17	1.99	0.49	0.65
11	A	1129	1129	274.38	0.10	0.42	0.59
12	A	1107	1107	19.06	6.28	0.36	0.53
13	A	914	914	30.77	4.22	0.23	0.38
14	A	584	584	3.53	1.83	0.24	0.38
15	A	478	478	17.75	0.51	0.73	0.85
16	A	429	429	5.05	1.33	0.39	0.56
17	A	243	243	7.68	0.06	0.49	0.66
18	A	117	117	7.83	0.04	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.583	-0.284
C2	0.466	0.020	0.326
F3	-1.877	0.111	0.152
F4	1.524	-0.764	-0.006
F5	0.689	1.254	-0.181
H6	-0.715	-0.518	-1.373
H7	-0.864	-1.626	0.027
H8	0.414	0.103	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5090	1.3735	2.3233	2.3514	1.0925	1.0921	2.1841
C2	1.5090		2.3520	1.3575	1.3526	2.1380	2.1371	1.0936
F3	1.3735	2.3520		3.5158	2.8289	2.0185	2.0148	2.6159
F4	2.3233	1.3575	3.5158		2.1910	2.6349	2.5393	2.0008
F5	2.3514	1.3526	2.8289	2.1910		2.5562	3.2785	1.9868
H6	1.0925	2.1380	2.0185	2.6349	2.5562		1.7916	3.0712
H7	1.0921	2.1371	2.0148	2.5393	3.2785	1.7916		2.5584
H8	2.1841	1.0936	2.6159	2.0008	1.9868	3.0712	2.5584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.175	C1	C2	F5	110.389
C1	C2	H8	113.144	C2	C1	F3	109.271
C2	C1	H6	109.498	C2	C1	H7	109.447
F3	C1	H6	109.349	F3	C1	H7	109.069
F4	C2	F5	107.888	F4	C2	H8	108.957
F5	C2	H8	108.156	H6	C1	H7	110.189

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	-0.151
2	C	1.198
3	F	-0.822
4	F	-0.696
5	F	-0.707
6	H	0.291
7	H	0.329
8	H	0.557

	x	y	z	Total
	-0.292	-1.448	0.363	1.521
CHELPG
AIM
ESP

	x	y	z
x	4.656	-0.034	-0.003
y	-0.034	4.497	0.062
z	-0.003	0.062	4.266

<r²>	111.018
(<r²>)^1/2	10.536

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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