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	hartrees
Energy at 0K	-278.356340
Energy at 298.15K
HF Energy	-278.356340
Nuclear repulsion energy	132.639915

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'	3163	3030	11.28	35.40	0.69	0.82
2	A'	3085	2956	33.39	118.40	0.21	0.34
3	A'	3074	2945	2.29	144.98	0.00	0.01
4	A'	1484	1421	5.82	4.19	0.75	0.86
5	A'	1437	1376	69.71	0.70	0.43	0.60
6	A'	1389	1331	0.96	0.69	0.41	0.59
7	A'	1167	1118	69.32	3.04	0.20	0.33
8	A'	1154	1105	67.31	2.66	0.54	0.70
9	A'	880	844	6.63	6.35	0.12	0.22
10	A'	572	548	4.77	0.80	0.29	0.45
11	A'	469	449	12.37	0.84	0.57	0.73
12	A"	3160	3028	7.28	47.24	0.75	0.86
13	A"	1484	1422	0.84	2.96	0.75	0.86
14	A"	1385	1327	17.30	3.82	0.75	0.86
15	A"	1153	1105	160.99	2.06	0.75	0.86
16	A"	955	915	66.35	2.21	0.75	0.86
17	A"	383	367	0.29	0.38	0.75	0.86
18	A"	230	220	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.163	0.000
C2	-0.895	1.038	0.000
H3	1.265	0.711	0.000
F4	0.320	-0.648	1.094
F5	0.320	-0.648	-1.094
H6	-1.789	0.416	0.000
H7	-0.896	1.669	0.886
H8	-0.896	1.669	-0.886

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4974	1.0920	1.3626	1.3626	2.1248	2.1290	2.1290
C2	1.4974		2.1850	2.3491	2.3491	1.0886	1.0883	1.0883
H3	1.0920	2.1850		1.9845	1.9845	3.0687	2.5246	2.5246
F4	1.3626	2.3491	1.9845		2.1888	2.6043	2.6256	3.2823
F5	1.3626	2.3491	1.9845	2.1888		2.6043	3.2823	2.6256
H6	2.1248	1.0886	3.0687	2.6043	2.6043		1.7757	1.7757
H7	2.1290	1.0883	2.5246	2.6256	3.2823	1.7757		1.7727
H8	2.1290	1.0883	2.5246	3.2823	2.6256	1.7757	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.484	C1	C2	H7	109.831
C1	C2	H8	109.831	C2	C1	H3	114.176
C2	C1	F4	110.353	C2	C1	F5	110.353
H3	C1	F4	107.386	H3	C1	F5	107.386
F4	C1	F5	106.869	H6	C2	H7	109.310
H6	C2	H8	109.310	H7	C2	H8	109.058

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.609
2	C	-0.688
3	H	0.221
4	F	-0.396
5	F	-0.396
6	H	0.200
7	H	0.224
8	H	0.224

	x	y	z	Total
	-0.366	2.237	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	4.349	-0.198	0.000
y	-0.198	4.383	0.000
z	0.000	0.000	4.346

<r²>	71.768
(<r²>)^1/2	8.472

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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