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	hartrees
Energy at 0K	-278.354427
Energy at 298.15K
HF Energy	-278.354427
Nuclear repulsion energy	132.572636

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'	3165	3023	12.38	39.03	0.71	0.83
2	A'	3087	2949	37.55	114.85	0.23	0.37
3	A'	3074	2936	2.86	129.38	0.01	0.02
4	A'	1491	1424	5.95	6.32	0.75	0.86
5	A'	1446	1381	69.96	1.43	0.39	0.56
6	A'	1398	1335	1.75	0.70	0.70	0.82
7	A'	1172	1119	67.42	1.99	0.20	0.34
8	A'	1154	1102	74.35	3.27	0.56	0.72
9	A'	882	843	7.01	5.81	0.18	0.31
10	A'	577	551	5.39	0.86	0.42	0.59
11	A'	473	452	12.25	0.90	0.63	0.78
12	A"	3163	3021	8.19	49.50	0.75	0.86
13	A"	1491	1424	0.88	4.83	0.75	0.86
14	A"	1396	1333	20.08	5.11	0.75	0.86
15	A"	1159	1107	157.61	1.87	0.75	0.86
16	A"	959	916	69.44	3.19	0.75	0.86
17	A"	389	371	0.21	0.34	0.75	0.86
18	A"	236	226	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.162	0.000
C2	-0.897	1.039	0.000
H3	1.264	0.712	0.000
F4	0.321	-0.649	1.095
F5	0.321	-0.649	-1.095
H6	-1.792	0.418	0.000
H7	-0.896	1.671	0.887
H8	-0.896	1.671	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5013	1.0924	1.3619	1.3619	2.1287	2.1319	2.1319
C2	1.5013		2.1862	2.3517	2.3517	1.0889	1.0886	1.0886
H3	1.0924	2.1862		1.9852	1.9852	3.0707	2.5245	2.5245
F4	1.3619	2.3517	1.9852		2.1893	2.6082	2.6276	3.2842
F5	1.3619	2.3517	1.9852	2.1893		2.6082	3.2842	2.6276
H6	2.1287	1.0889	3.0707	2.6082	2.6082		1.7766	1.7766
H7	2.1319	1.0886	2.5245	2.6276	3.2842	1.7766		1.7732
H8	2.1319	1.0886	2.5245	3.2842	2.6276	1.7766	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.509	C1	C2	H7	109.780
C1	C2	H8	109.780	C2	C1	H3	113.966
C2	C1	F4	110.345	C2	C1	F5	110.345
H3	C1	F4	107.456	H3	C1	F5	107.456
F4	C1	F5	106.977	H6	C2	H7	109.346
H6	C2	H8	109.346	H7	C2	H8	109.065

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

using model chemistry: wB97X-D/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.329
2	C	-0.208
3	H	0.057
4	F	-0.217
5	F	-0.217
6	H	0.089
7	H	0.084
8	H	0.084

	x	y	z	Total
	-0.350	2.195	0.000	2.222
CHELPG
AIM
ESP

	x	y	z
x	4.001	-0.133	0.000
y	-0.133	4.043	0.000
z	0.000	0.000	4.043

<r²>	71.767
(<r²>)^1/2	8.472

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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