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	hartrees
Energy at 0K	-278.173895
Energy at 298.15K
HF Energy	-278.173895
Nuclear repulsion energy	130.966512

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'	3101	3075	15.83	53.39	0.74	0.85
2	A'	3005	2979	4.67	147.00	0.01	0.02
3	A'	2985	2960	65.57	104.25	0.34	0.50
4	A'	1431	1419	5.49	13.17	0.75	0.86
5	A'	1386	1374	67.53	3.38	0.63	0.77
6	A'	1341	1329	5.70	0.96	0.63	0.77
7	A'	1124	1114	27.52	1.29	0.00	0.00
8	A'	1107	1097	108.85	4.48	0.75	0.85
9	A'	849	842	9.50	5.78	0.24	0.38
10	A'	550	545	5.38	1.00	0.53	0.69
11	A'	451	447	10.52	1.22	0.66	0.80
12	A"	3098	3071	13.48	63.42	0.75	0.86
13	A"	1433	1421	0.02	9.68	0.75	0.86
14	A"	1342	1330	27.81	10.11	0.75	0.86
15	A"	1110	1100	130.18	2.28	0.75	0.86
16	A"	916	909	73.64	3.81	0.75	0.86
17	A"	371	368	0.13	0.49	0.75	0.86
18	A"	236	234	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.164	0.000
C2	-0.905	1.045	0.000
H3	1.280	0.727	0.000
F4	0.324	-0.654	1.113
F5	0.324	-0.654	-1.113
H6	-1.809	0.413	0.000
H7	-0.910	1.685	0.898
H8	-0.910	1.685	-0.898

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5117	1.1092	1.3809	1.3809	2.1480	2.1550	2.1550
C2	1.5117		2.2083	2.3732	2.3732	1.1034	1.1032	1.1032
H3	1.1092	2.2083		2.0142	2.0142	3.1058	2.5546	2.5546
F4	1.3809	2.3732	2.0142		2.2251	2.6320	2.6534	3.3222
F5	1.3809	2.3732	2.0142	2.2251		2.6320	3.3222	2.6534
H6	2.1480	1.1034	3.1058	2.6320	2.6320		1.7983	1.7983
H7	2.1550	1.1032	2.5546	2.6534	3.3222	1.7983		1.7962
H8	2.1550	1.1032	2.5546	3.3222	2.6534	1.7983	1.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.459	C1	C2	H7	110.017
C1	C2	H8	110.017	C2	C1	H3	113.942
C2	C1	F4	110.176	C2	C1	F5	110.176
H3	C1	F4	107.468	H3	C1	F5	107.468
F4	C1	F5	107.354	H6	C2	H7	109.167
H6	C2	H8	109.167	H7	C2	H8	108.995

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	0.331
2	C	-0.033
3	H	0.006
4	F	-0.210
5	F	-0.210
6	H	0.044
7	H	0.036
8	H	0.036

	x	y	z	Total
	-0.330	1.964	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	3.693	-0.126	0.000
y	-0.126	3.612	0.000
z	0.000	0.000	3.605

<r²>	72.929
(<r²>)^1/2	8.540

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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