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	hartrees
Energy at 0K	-278.126216
Energy at 298.15K
HF Energy	-277.894466
Nuclear repulsion energy	131.304310

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'	3177	3055	14.26	31.39	0.67	0.81
2	A'	3129	3009	26.82	113.66	0.24	0.39
3	A'	3078	2960	2.80	153.17	0.01	0.01
4	A'	1471	1414	5.63	4.44	0.75	0.86
5	A'	1430	1375	63.82	0.75	0.36	0.53
6	A'	1374	1321	2.04	0.69	0.50	0.66
7	A'	1155	1111	23.02	2.75	0.14	0.24
8	A'	1136	1093	100.46	3.71	0.53	0.69
9	A'	867	834	12.03	7.11	0.11	0.20
10	A'	555	533	6.19	0.96	0.27	0.43
11	A'	456	438	12.57	0.90	0.66	0.79
12	A"	3169	3048	8.75	48.87	0.75	0.86
13	A"	1470	1414	0.92	3.32	0.75	0.86
14	A"	1366	1314	14.46	3.68	0.75	0.86
15	A"	1123	1080	135.90	2.06	0.75	0.86
16	A"	929	894	91.88	2.98	0.75	0.86
17	A"	378	364	0.24	0.43	0.75	0.86
18	A"	229	221	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.172	0.000
C2	-0.903	1.044	0.000
H3	1.277	0.714	0.000
F4	0.323	-0.655	1.108
F5	0.323	-0.655	-1.108
H6	-1.799	0.413	0.000
H7	-0.901	1.679	0.894
H8	-0.901	1.679	-0.894

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5037	1.0973	1.3824	1.3824	2.1353	2.1371	2.1371
C2	1.5037		2.2048	2.3693	2.3693	1.0962	1.0965	1.0965
H3	1.0973	2.2048		2.0026	2.0026	3.0909	2.5449	2.5449
F4	1.3824	2.3693	2.0026		2.2155	2.6208	2.6439	3.3091
F5	1.3824	2.3693	2.0026	2.2155		2.6208	3.3091	2.6439
H6	2.1353	1.0962	3.0909	2.6208	2.6208		1.7911	1.7911
H7	2.1371	1.0965	2.5449	2.6439	3.3091	1.7911		1.7876
H8	2.1371	1.0965	2.5449	3.3091	2.6439	1.7911	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.436	C1	C2	H7	109.554
C1	C2	H8	109.554	C2	C1	H3	115.025
C2	C1	F4	110.286	C2	C1	F5	110.286
H3	C1	F4	107.164	H3	C1	F5	107.164
F4	C1	F5	106.510	H6	C2	H7	109.543
H6	C2	H8	109.543	H7	C2	H8	109.198

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

using model chemistry: B2PLYP=FULL/aug-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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All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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