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	hartrees
Energy at 0K	-278.083510
Energy at 298.15K
HF Energy	-277.869127
Nuclear repulsion energy	131.905634

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'	3183	3051	12.87	47.80	0.73	0.84
2	A'	3102	2973	51.41	131.79	0.23	0.38
3	A'	3085	2957	4.89	100.26	0.02	0.04
4	A'	1474	1413	8.99	12.62	0.74	0.85
5	A'	1441	1381	77.48	2.38	0.45	0.62
6	A'	1384	1327	2.71	0.73	0.73	0.84
7	A'	1163	1115	54.18	1.72	0.17	0.30
8	A'	1159	1111	75.10	4.65	0.66	0.80
9	A'	880	844	9.80	5.74	0.22	0.37
10	A'	567	543	6.07	0.93	0.54	0.70
11	A'	465	446	12.87	1.08	0.65	0.79
12	A"	3181	3049	9.79	59.34	0.75	0.86
13	A"	1478	1416	0.01	8.79	0.75	0.86
14	A"	1395	1337	32.15	9.54	0.75	0.86
15	A"	1164	1116	143.91	2.58	0.75	0.86
16	A"	960	920	55.89	3.71	0.75	0.86
17	A"	379	363	0.05	0.40	0.75	0.86
18	A"	240	230	0.10	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.165	0.000
C2	-0.904	1.034	0.000
H3	1.271	0.727	0.000
F4	0.324	-0.648	1.103
F5	0.324	-0.648	-1.103
H6	-1.797	0.394	0.000
H7	-0.915	1.670	0.895
H8	-0.915	1.670	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5042	1.1014	1.3699	1.3699	2.1334	2.1451	2.1451
C2	1.5042		2.1966	2.3562	2.3562	1.0988	1.0983	1.0983
H3	1.1014	2.1966		2.0009	2.0009	3.0863	2.5435	2.5435
F4	1.3699	2.3562	2.0009		2.2056	2.6077	2.6363	3.3014
F5	1.3699	2.3562	2.0009	2.2056		2.6077	3.3014	2.6363
H6	2.1334	1.0988	3.0863	2.6077	2.6077		1.7912	1.7912
H7	2.1451	1.0983	2.5435	2.6363	3.3014	1.7912		1.7905
H8	2.1451	1.0983	2.5435	3.3014	2.6363	1.7912	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.093	C1	C2	H7	110.042
C1	C2	H8	110.042	C2	C1	H3	114.025
C2	C1	F4	110.039	C2	C1	F5	110.039
H3	C1	F4	107.627	H3	C1	F5	107.627
F4	C1	F5	107.224	H6	C2	H7	109.224
H6	C2	H8	109.224	H7	C2	H8	109.197

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

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

States and conformations

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