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	hartrees
Energy at 0K	-278.153460
Energy at 298.15K
HF Energy	-278.153460
Nuclear repulsion energy	131.127018

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'	3107	3046	21.52	47.92	0.74	0.85
2	A'	3019	2959	4.85	123.28	0.01	0.03
3	A'	3004	2945	71.70	87.38	0.38	0.55
4	A'	1490	1461	3.65	16.22	0.75	0.86
5	A'	1425	1397	59.59	4.76	0.74	0.85
6	A'	1383	1356	12.14	1.64	0.71	0.83
7	A'	1151	1128	30.38	1.54	0.05	0.09
8	A'	1115	1093	97.32	4.60	0.74	0.85
9	A'	859	842	7.17	6.66	0.24	0.39
10	A'	554	543	5.35	0.89	0.50	0.67
11	A'	451	442	9.84	1.14	0.66	0.79
12	A"	3102	3041	17.96	59.12	0.75	0.86
13	A"	1492	1463	0.06	11.99	0.75	0.86
14	A"	1392	1364	35.73	10.39	0.75	0.86
15	A"	1140	1118	119.56	3.03	0.75	0.86
16	A"	942	923	68.65	5.24	0.75	0.86
17	A"	373	366	0.14	0.29	0.75	0.86
18	A"	252	247	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.163	0.000
C2	-0.909	1.039	0.000
H3	1.272	0.728	0.000
F4	0.326	-0.650	1.114
F5	0.326	-0.650	-1.114
H6	-1.804	0.404	0.000
H7	-0.920	1.676	0.894
H8	-0.920	1.676	-0.894

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5138	1.1020	1.3789	1.3789	2.1439	2.1541	2.1541
C2	1.5138		2.2027	2.3698	2.3698	1.0977	1.0978	1.0978
H3	1.1020	2.2027		2.0084	2.0084	3.0933	2.5498	2.5498
F4	1.3789	2.3698	2.0084		2.2284	2.6249	2.6473	3.3154
F5	1.3789	2.3698	2.0084	2.2284		2.6249	3.3154	2.6473
H6	2.1439	1.0977	3.0933	2.6249	2.6249		1.7886	1.7886
H7	2.1541	1.0978	2.5498	2.6473	3.3154	1.7886		1.7878
H8	2.1541	1.0978	2.5498	3.3154	2.6473	1.7886	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.327	C1	C2	H7	110.123
C1	C2	H8	110.123	C2	C1	H3	113.793
C2	C1	F4	109.932	C2	C1	F5	109.932
H3	C1	F4	107.584	H3	C1	F5	107.584
F4	C1	F5	107.810	H6	C2	H7	109.107
H6	C2	H8	109.107	H7	C2	H8	109.032

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

using model chemistry: B97D3/6-31G*

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	0.435
2	C	-0.516
3	H	0.122
4	F	-0.280
5	F	-0.280
6	H	0.182
7	H	0.169
8	H	0.169

	x	y	z	Total
	-0.321	1.866	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	3.580	-0.091	0.000
y	-0.091	3.543	0.000
z	0.000	0.000	3.556

<r²>	72.678
(<r²>)^1/2	8.525

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

using model chemistry: B97D3/6-31G*

States and conformations

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