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	hartrees
Energy at 0K	-277.996023
Energy at 298.15K
HF Energy	-277.059795
Nuclear repulsion energy	132.858014

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'	3199	3199	8.02	30.36	0.66	0.79
2	A'	3139	3139	27.70	101.21	0.23	0.37
3	A'	3107	3107	1.58	149.05	0.01	0.01
4	A'	1517	1517	5.30	4.01	0.75	0.86
5	A'	1464	1464	71.14	0.87	0.31	0.47
6	A'	1413	1413	0.49	0.39	0.61	0.76
7	A'	1178	1178	26.71	2.96	0.02	0.04
8	A'	1173	1173	97.66	3.15	0.73	0.85
9	A'	894	894	8.09	6.77	0.10	0.18
10	A'	573	573	5.55	0.87	0.25	0.40
11	A'	474	474	12.59	0.80	0.60	0.75
12	A"	3197	3197	4.57	42.72	0.75	0.86
13	A"	1513	1513	0.78	2.85	0.75	0.86
14	A"	1406	1406	19.13	3.43	0.75	0.86
15	A"	1166	1166	151.63	2.10	0.75	0.86
16	A"	968	968	68.08	2.19	0.75	0.86
17	A"	390	390	0.22	0.36	0.75	0.86
18	A"	238	238	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.169	0.000
C2	-0.898	1.028	0.000
H3	1.260	0.717	0.000
F4	0.321	-0.644	1.095
F5	0.321	-0.644	-1.095
H6	-1.777	0.391	0.000
H7	-0.904	1.655	0.885
H8	-0.904	1.655	-0.885

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4918	1.0872	1.3636	1.3636	2.1103	2.1199	2.1199
C2	1.4918		2.1809	2.3412	2.3412	1.0853	1.0850	1.0850
H3	1.0872	2.1809		1.9832	1.9832	3.0549	2.5196	2.5196
F4	1.3636	2.3412	1.9832		2.1896	2.5833	2.6136	3.2723
F5	1.3636	2.3412	1.9832	2.1896		2.5833	3.2723	2.6136
H6	2.1103	1.0853	3.0549	2.5833	2.5833		1.7731	1.7731
H7	2.1199	1.0850	2.5196	2.6136	3.2723	1.7731		1.7708
H8	2.1199	1.0850	2.5196	3.2723	2.6136	1.7731	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.917	C1	C2	H7	109.705
C1	C2	H8	109.705	C2	C1	H3	114.569
C2	C1	F4	110.072	C2	C1	F5	110.072
H3	C1	F4	107.496	H3	C1	F5	107.496
F4	C1	F5	106.810	H6	C2	H7	109.561
H6	C2	H8	109.561	H7	C2	H8	109.378

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: MP2=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)