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	hartrees
Energy at 0K	-278.122959
Energy at 298.15K
HF Energy	-277.894437
Nuclear repulsion energy	131.268092

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'	3175	3175	14.40	31.30	0.67	0.80
2	A'	3128	3128	26.73	113.86	0.24	0.39
3	A'	3076	3076	2.82	153.35	0.01	0.01
4	A'	1470	1470	5.60	4.44	0.75	0.86
5	A'	1429	1429	63.65	0.75	0.36	0.53
6	A'	1373	1373	2.06	0.69	0.50	0.66
7	A'	1155	1155	22.86	2.75	0.13	0.23
8	A'	1136	1136	100.66	3.71	0.54	0.70
9	A'	867	867	12.10	7.13	0.11	0.20
10	A'	554	554	6.20	0.97	0.27	0.43
11	A'	455	455	12.56	0.90	0.66	0.79
12	A"	3167	3167	8.81	48.95	0.75	0.86
13	A"	1470	1470	0.92	3.33	0.75	0.86
14	A"	1365	1365	14.45	3.68	0.75	0.86
15	A"	1122	1122	135.46	2.06	0.75	0.86
16	A"	929	929	92.36	3.00	0.75	0.86
17	A"	378	378	0.24	0.43	0.75	0.86
18	A"	229	229	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.172	0.000
C2	-0.903	1.044	0.000
H3	1.277	0.714	0.000
F4	0.323	-0.655	1.108
F5	0.323	-0.655	-1.108
H6	-1.800	0.413	0.000
H7	-0.902	1.680	0.894
H8	-0.902	1.680	-0.894

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5041	1.0975	1.3828	1.3828	2.1360	2.1376	2.1376
C2	1.5041		2.2054	2.3700	2.3700	1.0965	1.0968	1.0968
H3	1.0975	2.2054		2.0031	2.0031	3.0918	2.5456	2.5456
F4	1.3828	2.3700	2.0031		2.2161	2.6216	2.6446	3.3100
F5	1.3828	2.3700	2.0031	2.2161		2.6216	3.3100	2.6446
H6	2.1360	1.0965	3.0918	2.6216	2.6216		1.7916	1.7916
H7	2.1376	1.0968	2.5456	2.6446	3.3100	1.7916		1.7881
H8	2.1376	1.0968	2.5456	3.3100	2.6446	1.7916	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.439	C1	C2	H7	109.550
C1	C2	H8	109.550	C2	C1	H3	115.031
C2	C1	F4	110.287	C2	C1	F5	110.287
H3	C1	F4	107.159	H3	C1	F5	107.159
F4	C1	F5	106.511	H6	C2	H7	109.544
H6	C2	H8	109.544	H7	C2	H8	109.200

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	1.274
2	C	0.424
3	H	-0.358
4	F	-0.478
5	F	-0.478
6	H	-0.135
7	H	-0.124
8	H	-0.124

	x	y	z	Total
	-0.370	2.370	0.000	2.398
CHELPG
AIM
ESP

	x	y	z
x	4.345	-0.204	-0.000
y	-0.204	4.432	0.001
z	-0.000	0.001	4.430

<r²>	73.155
(<r²>)^1/2	8.553

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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