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	hartrees
Energy at 0K	-278.338667
Energy at 298.15K
HF Energy	-278.338667
Nuclear repulsion energy	132.633694

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'	3162	3023	13.71	40.64	0.71	0.83
2	A'	3082	2946	39.81	119.18	0.22	0.36
3	A'	3071	2936	3.37	121.84	0.01	0.02
4	A'	1491	1426	5.66	6.88	0.74	0.85
5	A'	1446	1383	71.59	1.80	0.35	0.52
6	A'	1398	1337	1.21	0.64	0.65	0.79
7	A'	1174	1123	68.85	1.70	0.27	0.43
8	A'	1154	1103	71.18	3.38	0.53	0.69
9	A'	883	844	6.61	5.49	0.19	0.32
10	A'	577	552	5.40	0.84	0.44	0.61
11	A'	473	453	12.23	0.91	0.64	0.78
12	A"	3160	3021	9.45	51.47	0.75	0.86
13	A"	1493	1427	0.68	5.23	0.75	0.86
14	A"	1399	1338	21.47	5.37	0.75	0.86
15	A"	1163	1112	152.44	1.91	0.75	0.86
16	A"	962	919	64.79	2.97	0.75	0.86
17	A"	388	371	0.17	0.36	0.75	0.86
18	A"	236	225	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.162	0.000
C2	-0.898	1.037	0.000
H3	1.263	0.715	0.000
F4	0.322	-0.647	1.094
F5	0.322	-0.647	-1.094
H6	-1.790	0.413	0.000
H7	-0.900	1.668	0.887
H8	-0.900	1.668	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5012	1.0922	1.3612	1.3612	2.1268	2.1320	2.1320
C2	1.5012		2.1855	2.3500	2.3500	1.0886	1.0883	1.0883
H3	1.0922	2.1855		1.9853	1.9853	3.0687	2.5243	2.5243
F4	1.3612	2.3500	1.9853		2.1888	2.6042	2.6258	3.2827
F5	1.3612	2.3500	1.9853	2.1888		2.6042	3.2827	2.6258
H6	2.1268	1.0886	3.0687	2.6042	2.6042		1.7761	1.7761
H7	2.1320	1.0883	2.5243	2.6258	3.2827	1.7761		1.7732
H8	2.1320	1.0883	2.5243	3.2827	2.6258	1.7761	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.384	C1	C2	H7	109.810
C1	C2	H8	109.810	C2	C1	H3	113.924
C2	C1	F4	110.271	C2	C1	F5	110.271
H3	C1	F4	107.530	H3	C1	F5	107.530
F4	C1	F5	107.032	H6	C2	H7	109.354
H6	C2	H8	109.354	H7	C2	H8	109.112

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

using model chemistry: wB97X-D/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	0.359
2	C	-0.245
3	H	0.030
4	F	-0.208
5	F	-0.208
6	H	0.096
7	H	0.088
8	H	0.088

	x	y	z	Total
	-0.336	2.138	0.000	2.164
CHELPG
AIM
ESP

	x	y	z
x	3.926	-0.134	0.000
y	-0.134	3.921	0.000
z	0.000	0.000	3.912

<r²>	71.643
(<r²>)^1/2	8.464

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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