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	hartrees
Energy at 0K	-278.331897
Energy at 298.15K
HF Energy	-278.331897
Nuclear repulsion energy	131.363922

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'	3151	3034	15.01	38.10	0.69	0.82
2	A'	3101	2985	32.07	119.39	0.29	0.45
3	A'	3063	2949	3.41	127.48	0.01	0.02
4	A'	1488	1433	5.77	8.34	0.75	0.86
5	A'	1436	1382	63.85	1.84	0.51	0.68
6	A'	1385	1334	9.50	1.17	0.74	0.85
7	A'	1156	1113	27.05	1.69	0.02	0.03
8	A'	1131	1089	114.57	4.48	0.70	0.83
9	A'	867	835	10.52	6.70	0.19	0.32
10	A'	557	536	6.51	0.82	0.42	0.59
11	A'	457	440	13.15	1.15	0.66	0.79
12	A"	3144	3027	9.29	58.76	0.75	0.86
13	A"	1489	1433	1.63	6.16	0.75	0.86
14	A"	1379	1328	25.07	6.12	0.75	0.86
15	A"	1133	1091	146.84	1.99	0.75	0.86
16	A"	936	901	98.77	4.69	0.75	0.86
17	A"	380	366	0.21	0.36	0.75	0.86
18	A"	231	223	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.170	0.000
C2	-0.903	1.044	0.000
H3	1.275	0.710	0.000
F4	0.323	-0.654	1.108
F5	0.323	-0.654	-1.108
H6	-1.799	0.418	0.000
H7	-0.906	1.679	0.890
H8	-0.906	1.679	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5060	1.0943	1.3807	1.3807	2.1369	2.1402	2.1402
C2	1.5060		2.2035	2.3695	2.3695	1.0931	1.0933	1.0933
H3	1.0943	2.2035		1.9983	1.9983	3.0880	2.5473	2.5473
F4	1.3807	2.3695	1.9983		2.2164	2.6234	2.6456	3.3084
F5	1.3807	2.3695	1.9983	2.2164		2.6234	3.3084	2.6456
H6	2.1369	1.0931	3.0880	2.6234	2.6234		1.7829	1.7829
H7	2.1402	1.0933	2.5473	2.6456	3.3084	1.7829		1.7806
H8	2.1402	1.0933	2.5473	3.3084	2.6456	1.7829	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.585	C1	C2	H7	109.835
C1	C2	H8	109.835	C2	C1	H3	114.940
C2	C1	F4	110.260	C2	C1	F5	110.260
H3	C1	F4	107.118	H3	C1	F5	107.118
F4	C1	F5	106.765	H6	C2	H7	109.264
H6	C2	H8	109.264	H7	C2	H8	109.040

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.484
2	C	-0.500
3	H	0.126
4	F	-0.315
5	F	-0.315
6	H	0.181
7	H	0.169
8	H	0.169

	x	y	z	Total
	-0.384	2.457	0.000	2.486
CHELPG
AIM
ESP

	x	y	z
x	3.975	-0.143	0.000
y	-0.143	4.046	0.000
z	0.000	0.000	4.083

<r²>	73.078
(<r²>)^1/2	8.549

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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