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	hartrees
Energy at 0K	-275.443596
Energy at 298.15K
HF Energy	-275.443596
Nuclear repulsion energy	131.905197

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'	3334	3010	59.18	42.74	0.09	0.17
2	A'	3300	2979	3.11	90.60	0.69	0.81
3	A'	3235	2920	2.06	93.73	0.03	0.05
4	A'	1653	1492	4.69	21.30	0.75	0.86
5	A'	1596	1441	41.23	2.77	0.68	0.81
6	A'	1565	1413	37.54	2.04	0.74	0.85
7	A'	1277	1153	48.67	2.04	0.10	0.19
8	A'	1227	1107	97.69	6.96	0.74	0.85
9	A'	937	845	8.80	8.70	0.18	0.30
10	A'	584	527	11.49	0.93	0.50	0.67
11	A'	476	429	21.41	1.18	0.62	0.77
12	A"	3309	2987	9.15	55.54	0.75	0.86
13	A"	1662	1500	0.42	14.69	0.75	0.86
14	A"	1563	1411	51.58	12.03	0.75	0.86
15	A"	1317	1189	110.14	4.27	0.75	0.86
16	A"	1091	985	39.41	6.12	0.75	0.86
17	A"	385	347	0.01	0.30	0.75	0.86
18	A"	258	233	0.14	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.172	0.000
C2	-0.910	1.022	0.000
H3	1.237	0.742	0.000
F4	0.328	-0.643	1.112
F5	0.328	-0.643	-1.112
H6	-1.780	0.380	0.000
H7	-0.930	1.645	0.883
H8	-0.930	1.645	-0.883

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5015	1.0735	1.3784	1.3784	2.1177	2.1285	2.1285
C2	1.5015		2.1651	2.3537	2.3537	1.0814	1.0805	1.0805
H3	1.0735	2.1651		1.9956	1.9956	3.0385	2.5079	2.5079
F4	1.3784	2.3537	1.9956		2.2235	2.5929	2.6208	3.2854
F5	1.3784	2.3537	1.9956	2.2235		2.5929	3.2854	2.6208
H6	2.1177	1.0814	3.0385	2.5929	2.5929		1.7612	1.7612
H7	2.1285	1.0805	2.5079	2.6208	3.2854	1.7612		1.7654
H8	2.1285	1.0805	2.5079	3.2854	2.6208	1.7612	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.067	C1	C2	H7	109.982
C1	C2	H8	109.982	C2	C1	H3	113.406
C2	C1	F4	109.557	C2	C1	F5	109.557
H3	C1	F4	108.313	H3	C1	F5	108.313
F4	C1	F5	107.520	H6	C2	H7	109.111
H6	C2	H8	109.111	H7	C2	H8	109.567

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

using model chemistry: HF/3-21G*

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	0.581
2	C	-0.695
3	H	0.211
4	F	-0.406
5	F	-0.406
6	H	0.253
7	H	0.231
8	H	0.231

	x	y	z	Total
	-0.315	2.623	0.000	2.642
CHELPG	-2.479	0.938	0.000	2.650
AIM
ESP

	x	y	z
x	2.825	0.004	0.000
y	0.004	2.810	0.000
z	0.000	0.000	2.919

<r²>	72.333
(<r²>)^1/2	8.505

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

using model chemistry: HF/3-21G*

States and conformations

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