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	hartrees
Energy at 0K	-278.280883
Energy at 298.15K
HF Energy	-278.280883
Nuclear repulsion energy	131.961944

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'	3182	3050	12.02	35.27	0.71	0.83
2	A'	3112	2982	32.03	113.92	0.22	0.36
3	A'	3081	2952	2.56	150.52	0.00	0.01
4	A'	1461	1400	8.15	4.33	0.75	0.85
5	A'	1426	1366	70.10	0.72	0.35	0.52
6	A'	1366	1309	0.68	0.64	0.46	0.63
7	A'	1155	1107	86.39	3.15	0.71	0.83
8	A'	1151	1103	42.04	2.81	0.08	0.14
9	A'	875	839	8.96	6.28	0.12	0.22
10	A'	561	538	5.24	0.81	0.31	0.47
11	A'	460	441	12.68	0.84	0.63	0.77
12	A"	3177	3045	8.09	48.19	0.75	0.86
13	A"	1460	1400	0.64	3.03	0.75	0.86
14	A"	1365	1308	15.67	3.94	0.75	0.86
15	A"	1137	1090	160.92	2.12	0.75	0.86
16	A"	941	902	67.58	2.43	0.75	0.86
17	A"	379	363	0.30	0.40	0.75	0.86
18	A"	227	217	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.167	0.000
C2	-0.897	1.042	0.000
H3	1.274	0.712	0.000
F4	0.321	-0.652	1.100
F5	0.321	-0.652	-1.100
H6	-1.798	0.418	0.000
H7	-0.894	1.677	0.892
H8	-0.894	1.677	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4995	1.0984	1.3719	1.3719	2.1330	2.1336	2.1336
C2	1.4995		2.1963	2.3588	2.3588	1.0954	1.0954	1.0954
H3	1.0984	2.1963		1.9954	1.9954	3.0858	2.5355	2.5355
F4	1.3719	2.3588	1.9954		2.2006	2.6159	2.6355	3.2974
F5	1.3719	2.3588	1.9954	2.2006		2.6159	3.2974	2.6355
H6	2.1330	1.0954	3.0858	2.6159	2.6159		1.7884	1.7884
H7	2.1336	1.0954	2.5355	2.6355	3.2974	1.7884		1.7846
H8	2.1336	1.0954	2.5355	3.2974	2.6355	1.7884	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.590	C1	C2	H7	109.637
C1	C2	H8	109.637	C2	C1	H3	114.552
C2	C1	F4	110.394	C2	C1	F5	110.394
H3	C1	F4	107.241	H3	C1	F5	107.241
F4	C1	F5	106.654	H6	C2	H7	109.437
H6	C2	H8	109.437	H7	C2	H8	109.088

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

using model chemistry: mPW1PW91/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	1.185
2	C	0.205
3	H	-0.298
4	F	-0.460
5	F	-0.460
6	H	-0.064
7	H	-0.054
8	H	-0.054

	x	y	z	Total
	-0.374	2.305	0.000	2.335
CHELPG
AIM
ESP

	x	y	z
x	4.321	-0.201	0.000
y	-0.201	4.380	0.000
z	0.000	0.000	4.357

<r²>	72.358
(<r²>)^1/2	8.506

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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