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	hartrees
Energy at 0K	-278.253963
Energy at 298.15K
HF Energy	-278.253963
Nuclear repulsion energy	132.979548

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'	3179	3035	11.52	43.02	0.73	0.85
2	A'	3083	2943	2.41	109.25	0.01	0.02
3	A'	3064	2925	54.56	82.32	0.31	0.48
4	A'	1487	1420	6.29	12.64	0.75	0.86
5	A'	1442	1377	73.94	2.08	0.67	0.80
6	A'	1391	1328	0.36	0.79	0.74	0.85
7	A'	1188	1134	85.70	2.80	0.40	0.57
8	A'	1155	1103	36.48	3.05	0.49	0.66
9	A'	885	845	4.08	6.11	0.21	0.35
10	A'	576	550	4.09	0.70	0.47	0.64
11	A'	469	448	10.89	0.79	0.60	0.75
12	A"	3178	3034	9.06	50.70	0.75	0.86
13	A"	1491	1423	0.04	7.65	0.75	0.86
14	A"	1415	1351	27.81	8.59	0.75	0.86
15	A"	1188	1134	146.24	1.86	0.75	0.86
16	A"	973	929	33.19	3.57	0.75	0.86
17	A"	377	360	0.15	0.23	0.75	0.86
18	A"	235	224	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.156	0.000
C2	-0.901	1.032	0.000
H3	1.261	0.725	0.000
F4	0.323	-0.644	1.090
F5	0.323	-0.644	-1.090
H6	-1.793	0.403	0.000
H7	-0.908	1.665	0.889
H8	-0.908	1.665	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5045	1.0972	1.3524	1.3524	2.1304	2.1397	2.1397
C2	1.5045		2.1836	2.3436	2.3436	1.0914	1.0910	1.0910
H3	1.0972	2.1836		1.9856	1.9856	3.0713	2.5250	2.5250
F4	1.3524	2.3436	1.9856		2.1807	2.6005	2.6234	3.2799
F5	1.3524	2.3436	1.9856	2.1807		2.6005	3.2799	2.6234
H6	2.1304	1.0914	3.0713	2.6005	2.6005		1.7790	1.7790
H7	2.1397	1.0910	2.5250	2.6234	3.2799	1.7790		1.7771
H8	2.1397	1.0910	2.5250	3.2799	2.6234	1.7790	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.274	C1	C2	H7	110.035
C1	C2	H8	110.035	C2	C1	H3	113.208
C2	C1	F4	110.129	C2	C1	F5	110.129
H3	C1	F4	107.854	H3	C1	F5	107.854
F4	C1	F5	107.466	H6	C2	H7	109.204
H6	C2	H8	109.204	H7	C2	H8	109.070

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

using model chemistry: mPW1PW91/6-31G(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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Number	Element	Mulliken
1	C	0.187
2	C	-0.510
3	H	0.104
4	F	-0.138
5	F	-0.138
6	H	0.171
7	H	0.162
8	H	0.162

	x	y	z	Total
	-0.315	1.862	0.000	1.888
CHELPG
AIM
ESP

	x	y	z
x	3.749	-0.117	0.000
y	-0.117	3.693	0.000
z	0.000	0.000	3.664

<r²>	71.108
(<r²>)^1/2	8.433

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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