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	hartrees
Energy at 0K	-277.760930
Energy at 298.15K
HF Energy	-276.963166
Nuclear repulsion energy	133.227187

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'	3245	3050	5.90	37.81	0.74	0.85
2	A'	3137	2948	11.52	138.67	0.04	0.08
3	A'	3135	2947	36.82	30.62	0.72	0.84
4	A'	1526	1434	5.46	12.10	0.75	0.86
5	A'	1473	1385	76.07	1.82	0.60	0.75
6	A'	1419	1334	0.55	0.68	0.75	0.86
7	A'	1203	1131	85.19	3.09	0.47	0.64
8	A'	1183	1112	27.69	2.87	0.40	0.57
9	A'	901	847	5.34	6.07	0.19	0.32
10	A'	580	545	4.74	0.69	0.43	0.60
11	A'	474	446	11.43	0.77	0.63	0.77
12	A"	3243	3048	4.59	44.76	0.75	0.86
13	A"	1530	1438	0.00	7.94	0.75	0.86
14	A"	1444	1357	28.52	7.62	0.75	0.86
15	A"	1212	1139	142.09	1.81	0.75	0.86
16	A"	994	935	32.26	3.48	0.75	0.86
17	A"	383	360	0.10	0.21	0.75	0.86
18	A"	254	239	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.159	0.000
C2	-0.902	1.022	0.000
H3	1.255	0.729	0.000
F4	0.324	-0.639	1.092
F5	0.324	-0.639	-1.092
H6	-1.782	0.383	0.000
H7	-0.914	1.651	0.887
H8	-0.914	1.651	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4987	1.0920	1.3525	1.3525	2.1175	2.1310	2.1310
C2	1.4987		2.1769	2.3351	2.3351	1.0874	1.0870	1.0870
H3	1.0920	2.1769		1.9828	1.9828	3.0568	2.5177	2.5177
F4	1.3525	2.3351	1.9828		2.1832	2.5827	2.6107	3.2692
F5	1.3525	2.3351	1.9828	2.1832		2.5827	3.2692	2.6107
H6	2.1175	1.0874	3.0568	2.5827	2.5827		1.7739	1.7739
H7	2.1310	1.0870	2.5177	2.6107	3.2692	1.7739		1.7733
H8	2.1310	1.0870	2.5177	3.2692	2.6107	1.7739	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.893	C1	C2	H7	109.983
C1	C2	H8	109.983	C2	C1	H3	113.408
C2	C1	F4	109.864	C2	C1	F5	109.864
H3	C1	F4	107.943	H3	C1	F5	107.943
F4	C1	F5	107.632	H6	C2	H7	109.331
H6	C2	H8	109.331	H7	C2	H8	109.302

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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