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	hartrees
Energy at 0K	-278.391904
Energy at 298.15K
HF Energy	-278.391904
Nuclear repulsion energy	131.851510

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'	3131	3027	19.82	40.78	0.70	0.82
2	A'	3071	2969	42.99	121.97	0.28	0.44
3	A'	3050	2949	3.59	115.11	0.01	0.03
4	A'	1482	1433	5.44	9.50	0.75	0.86
5	A'	1435	1387	70.96	2.84	0.49	0.66
6	A'	1388	1342	5.46	0.90	0.75	0.86
7	A'	1160	1122	34.60	1.14	0.04	0.07
8	A'	1133	1096	108.32	4.04	0.73	0.85
9	A'	871	842	9.31	5.49	0.23	0.37
10	A'	563	545	6.47	0.98	0.54	0.70
11	A'	463	448	13.00	1.13	0.65	0.79
12	A"	3126	3022	12.97	56.94	0.75	0.86
13	A"	1485	1436	0.72	7.36	0.75	0.86
14	A"	1395	1349	25.00	8.52	0.75	0.86
15	A"	1145	1107	131.34	2.38	0.75	0.86
16	A"	943	912	80.95	3.75	0.75	0.86
17	A"	381	368	0.10	0.45	0.75	0.86
18	A"	241	233	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.167	0.000
C2	-0.904	1.036	0.000
H3	1.268	0.718	0.000
F4	0.324	-0.649	1.105
F5	0.324	-0.649	-1.105
H6	-1.792	0.403	0.000
H7	-0.915	1.669	0.889
H8	-0.915	1.669	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5045	1.0933	1.3731	1.3731	2.1293	2.1407	2.1407
C2	1.5045		2.1951	2.3595	2.3595	1.0913	1.0914	1.0914
H3	1.0933	2.1951		1.9950	1.9950	3.0766	2.5418	2.5418
F4	1.3731	2.3595	1.9950		2.2090	2.6084	2.6373	3.2990
F5	1.3731	2.3595	1.9950	2.2090		2.6084	3.2990	2.6373
H6	2.1293	1.0913	3.0766	2.6084	2.6084		1.7790	1.7790
H7	2.1407	1.0914	2.5418	2.6373	3.2990	1.7790		1.7780
H8	2.1407	1.0914	2.5418	3.2990	2.6373	1.7790	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.192	C1	C2	H7	110.091
C1	C2	H8	110.091	C2	C1	H3	114.413
C2	C1	F4	110.079	C2	C1	F5	110.079
H3	C1	F4	107.433	H3	C1	F5	107.433
F4	C1	F5	107.107	H6	C2	H7	109.178
H6	C2	H8	109.178	H7	C2	H8	109.089

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

using model chemistry: B3LYP/6-311G**

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	0.369
2	C	-0.336
3	H	0.091
4	F	-0.247
5	F	-0.247
6	H	0.129
7	H	0.121
8	H	0.121

	x	y	z	Total
	-0.308	2.169	0.000	2.190
CHELPG
AIM
ESP

	x	y	z
x	3.660	-0.109	0.000
y	-0.109	3.606	0.000
z	0.000	0.000	3.622

<r²>	72.397
(<r²>)^1/2	8.509

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

using model chemistry: B3LYP/6-311G**

States and conformations

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