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	hartrees
Energy at 0K	-278.330511
Energy at 298.15K
HF Energy	-278.330511
Nuclear repulsion energy	132.720934

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'	3177	3040	12.01	41.02	0.71	0.83
2	A'	3100	2966	39.24	113.30	0.26	0.41
3	A'	3086	2953	2.05	132.47	0.01	0.02
4	A'	1486	1422	6.32	8.13	0.75	0.86
5	A'	1443	1381	78.58	1.97	0.57	0.72
6	A'	1392	1332	2.24	0.94	0.75	0.86
7	A'	1171	1120	72.40	2.06	0.22	0.36
8	A'	1156	1106	75.53	3.36	0.64	0.78
9	A'	882	844	7.98	5.78	0.23	0.38
10	A'	572	548	5.69	1.02	0.50	0.66
11	A'	469	449	13.94	1.08	0.63	0.77
12	A"	3175	3038	7.90	51.45	0.75	0.86
13	A"	1487	1423	0.53	5.88	0.75	0.86
14	A"	1403	1343	26.17	8.45	0.75	0.86
15	A"	1158	1108	165.85	2.09	0.75	0.86
16	A"	957	916	69.08	4.32	0.75	0.86
17	A"	382	366	0.12	0.38	0.75	0.86
18	A"	236	226	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.163	0.000
C2	-0.895	1.036	0.000
H3	1.263	0.711	0.000
F4	0.320	-0.647	1.095
F5	0.320	-0.647	-1.095
H6	-1.787	0.414	0.000
H7	-0.896	1.667	0.885
H8	-0.896	1.667	-0.885

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4958	1.0908	1.3621	1.3621	2.1224	2.1271	2.1271
C2	1.4958		2.1823	2.3468	2.3468	1.0876	1.0873	1.0873
H3	1.0908	2.1823		1.9834	1.9834	3.0650	2.5222	2.5222
F4	1.3621	2.3468	1.9834		2.1892	2.6013	2.6228	3.2797
F5	1.3621	2.3468	1.9834	2.1892		2.6013	3.2797	2.6228
H6	2.1224	1.0876	3.0650	2.6013	2.6013		1.7738	1.7738
H7	2.1271	1.0873	2.5222	2.6228	3.2797	1.7738		1.7710
H8	2.1271	1.0873	2.5222	3.2797	2.6228	1.7738	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.467	C1	C2	H7	109.863
C1	C2	H8	109.863	C2	C1	H3	114.154
C2	C1	F4	110.314	C2	C1	F5	110.314
H3	C1	F4	107.402	H3	C1	F5	107.402
F4	C1	F5	106.949	H6	C2	H7	109.287
H6	C2	H8	109.287	H7	C2	H8	109.056

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

using model chemistry: B1B95/TZVP

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	0.252
2	C	-0.345
3	H	0.094
4	F	-0.204
5	F	-0.204
6	H	0.142
7	H	0.133
8	H	0.133

	x	y	z	Total
	-0.369	2.343	0.000	2.372
CHELPG
AIM
ESP

	x	y	z
x	3.800	-0.086	0.000
y	-0.086	3.846	0.000
z	0.000	0.000	3.851

<r²>	71.706
(<r²>)^1/2	8.468

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

using model chemistry: B1B95/TZVP

States and conformations

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