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	hartrees
Energy at 0K	-278.086542
Energy at 298.15K
HF Energy	-277.877189
Nuclear repulsion energy	131.555786

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'	3197	3045	14.27	35.01	0.68	0.81
2	A'	3152	3002	29.87	113.23	0.29	0.45
3	A'	3100	2953	3.27	124.50	0.01	0.02
4	A'	1511	1439	5.45	8.43	0.75	0.86
5	A'	1460	1391	64.89	1.73	0.46	0.63
6	A'	1406	1339	9.10	1.13	0.72	0.83
7	A'	1173	1117	21.48	1.89	0.09	0.17
8	A'	1147	1093	112.08	4.58	0.63	0.77
9	A'	878	837	12.40	6.96	0.18	0.30
10	A'	560	534	7.13	0.85	0.39	0.56
11	A'	460	438	13.64	1.13	0.67	0.80
12	A"	3190	3038	8.51	55.96	0.75	0.86
13	A"	1511	1439	1.65	6.27	0.75	0.86
14	A"	1395	1329	26.37	5.81	0.75	0.86
15	A"	1148	1093	142.02	2.09	0.75	0.86
16	A"	949	904	100.24	4.80	0.75	0.86
17	A"	383	365	0.14	0.34	0.75	0.86
18	A"	239	227	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.173	0.000
C2	-0.904	1.039	0.000
H3	1.271	0.711	0.000
F4	0.323	-0.652	1.108
F5	0.323	-0.652	-1.108
H6	-1.792	0.407	0.000
H7	-0.909	1.670	0.889
H8	-0.909	1.670	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5020	1.0905	1.3806	1.3806	2.1278	2.1334	2.1334
C2	1.5020		2.1997	2.3643	2.3643	1.0900	1.0902	1.0902
H3	1.0905	2.1997		1.9958	1.9958	3.0781	2.5423	2.5423
F4	1.3806	2.3643	1.9958		2.2155	2.6114	2.6377	3.3008
F5	1.3806	2.3643	1.9958	2.2155		2.6114	3.3008	2.6377
H6	2.1278	1.0900	3.0781	2.6114	2.6114		1.7793	1.7793
H7	2.1334	1.0902	2.5423	2.6377	3.3008	1.7793		1.7774
H8	2.1334	1.0902	2.5423	3.3008	2.6377	1.7793	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.321	C1	C2	H7	109.753
C1	C2	H8	109.753	C2	C1	H3	115.169
C2	C1	F4	110.136	C2	C1	F5	110.136
H3	C1	F4	107.149	H3	C1	F5	107.149
F4	C1	F5	106.712	H6	C2	H7	109.397
H6	C2	H8	109.397	H7	C2	H8	109.207

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

using model chemistry: B2PLYP/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	0.514
2	C	-0.491
3	H	0.126
4	F	-0.330
5	F	-0.330
6	H	0.179
7	H	0.166
8	H	0.166

	x	y	z	Total
	-0.374	2.476	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	3.881	-0.130	-0.000
y	-0.130	3.969	0.001
z	-0.000	0.001	4.023

<r²>	72.911
(<r²>)^1/2	8.539

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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