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	hartrees
Energy at 0K	-278.341824
Energy at 298.15K
HF Energy	-278.341824
Nuclear repulsion energy	132.920187

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'	3173	3173	12.08	38.96	0.71	0.83
2	A'	3092	3092	37.81	116.42	0.23	0.38
3	A'	3083	3083	2.53	131.84	0.01	0.02
4	A'	1483	1483	5.83	6.37	0.75	0.86
5	A'	1438	1438	73.79	1.55	0.42	0.59
6	A'	1388	1388	0.86	0.64	0.70	0.82
7	A'	1170	1170	92.34	2.52	0.43	0.60
8	A'	1155	1155	46.21	2.77	0.38	0.55
9	A'	882	882	6.55	5.66	0.19	0.32
10	A'	569	569	5.02	0.83	0.47	0.64
11	A'	466	466	12.71	0.87	0.63	0.77
12	A"	3171	3171	8.00	49.85	0.75	0.86
13	A"	1484	1484	0.51	4.77	0.75	0.86
14	A"	1389	1389	19.91	5.49	0.75	0.86
15	A"	1159	1159	163.32	1.93	0.75	0.86
16	A"	957	957	57.80	3.12	0.75	0.86
17	A"	379	379	0.19	0.33	0.75	0.86
18	A"	231	231	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.164	0.000
C2	-0.896	1.033	0.000
H3	1.262	0.713	0.000
F4	0.321	-0.646	1.092
F5	0.321	-0.646	-1.092
H6	-1.784	0.408	0.000
H7	-0.899	1.663	0.885
H8	-0.899	1.663	-0.885

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4949	1.0901	1.3597	1.3597	2.1191	2.1256	2.1256
C2	1.4949		2.1817	2.3434	2.3434	1.0866	1.0863	1.0863
H3	1.0901	2.1817		1.9816	1.9816	3.0621	2.5215	2.5215
F4	1.3597	2.3434	1.9816		2.1840	2.5951	2.6198	3.2755
F5	1.3597	2.3434	1.9816	2.1840		2.5951	3.2755	2.6198
H6	2.1191	1.0866	3.0621	2.5951	2.5951		1.7728	1.7728
H7	2.1256	1.0863	2.5215	2.6198	3.2755	1.7728		1.7698
H8	2.1256	1.0863	2.5215	3.2755	2.6198	1.7728	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.326	C1	C2	H7	109.862
C1	C2	H8	109.862	C2	C1	H3	114.216
C2	C1	F4	110.263	C2	C1	F5	110.263
H3	C1	F4	107.464	H3	C1	F5	107.464
F4	C1	F5	106.859	H6	C2	H7	109.340
H6	C2	H8	109.340	H7	C2	H8	109.095

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

using model chemistry: B1B95/Def2TZVPP

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	0.297
2	C	-0.269
3	H	0.067
4	F	-0.205
5	F	-0.205
6	H	0.111
7	H	0.102
8	H	0.102

	x	y	z	Total
	-0.360	2.195	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	4.013	-0.143	0.000
y	-0.143	4.038	0.000
z	0.000	0.000	4.027

<r²>	71.431
(<r²>)^1/2	8.452

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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