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	hartrees
Energy at 0K	-278.281003
Energy at 298.15K
HF Energy	-278.281003
Nuclear repulsion energy	132.257640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3033	22.06
2	A'	3090	2975	48.38
3	A'	3064	2949	4.35
4	A'	1497	1441	6.53
5	A'	1447	1393	83.06
6	A'	1395	1343	3.05
7	A'	1169	1126	44.48
8	A'	1150	1107	100.27
9	A'	878	846	8.41
10	A'	568	547	5.85
11	A'	467	449	12.95
12	A"	3148	3031	13.96
13	A"	1498	1443	0.54
14	A"	1410	1357	28.75
15	A"	1160	1117	148.94
16	A"	956	920	70.33
17	A"	381	367	0.11
18	A"	247	238	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.163	0.000
C2	-0.899	1.035	0.000
H3	1.269	0.713	0.000
F4	0.323	-0.647	1.100
F5	0.323	-0.647	-1.100
H6	-1.792	0.406	0.000
H7	-0.911	1.669	0.888
H8	-0.911	1.669	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5005	1.0943	1.3667	1.3667	2.1283	2.1399	2.1399
C2	1.5005		2.1913	2.3520	2.3520	1.0918	1.0918	1.0918
H3	1.0943	2.1913		1.9891	1.9891	3.0758	2.5407	2.5407
F4	1.3667	2.3520	1.9891		2.2009	2.6060	2.6329	3.2929
F5	1.3667	2.3520	1.9891	2.2009		2.6060	3.2929	2.6329
H6	2.1283	1.0918	3.0758	2.6060	2.6060		1.7774	1.7774
H7	2.1399	1.0918	2.5407	2.6329	3.2929	1.7774		1.7770
H8	2.1399	1.0918	2.5407	3.2929	2.6329	1.7774	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.358	C1	C2	H7	110.282
C1	C2	H8	110.282	C2	C1	H3	114.328
C2	C1	F4	110.144	C2	C1	F5	110.144
H3	C1	F4	107.337	H3	C1	F5	107.337
F4	C1	F5	107.262	H6	C2	H7	108.974
H6	C2	H8	108.974	H7	C2	H8	108.943

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

using model chemistry: B3PW91/6-311G*

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	0.306
2	C	-0.720
3	H	0.184
4	F	-0.242
5	F	-0.242
6	H	0.244
7	H	0.236
8	H	0.236

	x	y	z	Total
	-0.307	2.144	0.000	2.166
CHELPG
AIM
ESP

	x	y	z
x	3.576	-0.096	0.000
y	-0.096	3.525	0.000
z	0.000	0.000	3.541

<r²>	71.977
(<r²>)^1/2	8.484

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

using model chemistry: B3PW91/6-311G*

States and conformations

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