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	hartrees
Energy at 0K	-277.094374
Energy at 298.15K
HF Energy	-277.094374
Nuclear repulsion energy	132.977035

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'	3082	3057	3.11	41.15	0.69	0.82
2	A'	2988	2965	0.41	165.74	0.00	0.01
3	A'	2965	2942	32.15	131.91	0.20	0.33
4	A'	1404	1393	8.91	4.32	0.75	0.85
5	A'	1367	1356	86.62	0.91	0.55	0.71
6	A'	1313	1303	1.70	0.76	0.36	0.53
7	A'	1137	1128	104.17	3.52	0.60	0.75
8	A'	1123	1114	18.71	2.48	0.09	0.17
9	A'	864	857	5.26	5.74	0.15	0.26
10	A'	556	551	3.85	0.75	0.30	0.47
11	A'	456	453	11.98	0.83	0.57	0.73
12	A"	3084	3060	1.69	50.21	0.75	0.86
13	A"	1402	1391	1.24	2.99	0.75	0.86
14	A"	1307	1297	14.65	4.70	0.75	0.86
15	A"	1114	1106	176.72	2.24	0.75	0.86
16	A"	915	908	46.42	1.73	0.75	0.86
17	A"	372	369	0.44	0.39	0.75	0.86
18	A"	223	221	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.167	0.000
C2	-0.891	1.024	0.000
H3	1.275	0.723	0.000
F4	0.319	-0.643	1.092
F5	0.319	-0.643	-1.092
H6	-1.783	0.383	0.000
H7	-0.902	1.661	0.894
H8	-0.902	1.661	-0.894

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4831	1.1053	1.3602	1.3602	2.1130	2.1259	2.1259
C2	1.4831		2.1870	2.3322	2.3322	1.0983	1.0972	1.0972
H3	1.1053	2.1870		1.9930	1.9930	3.0765	2.5330	2.5330
F4	1.3602	2.3322	1.9930		2.1843	2.5815	2.6152	3.2777
F5	1.3602	2.3322	1.9930	2.1843		2.5815	3.2777	2.6152
H6	2.1130	1.0983	3.0765	2.5815	2.5815		1.7912	1.7912
H7	2.1259	1.0972	2.5330	2.6152	3.2777	1.7912		1.7875
H8	2.1259	1.0972	2.5330	3.2777	2.6152	1.7912	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.966	C1	C2	H7	110.053
C1	C2	H8	110.053	C2	C1	H3	114.543
C2	C1	F4	110.147	C2	C1	F5	110.147
H3	C1	F4	107.425	H3	C1	F5	107.425
F4	C1	F5	106.822	H6	C2	H7	109.336
H6	C2	H8	109.336	H7	C2	H8	109.079

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

using model chemistry: SVWN/aug-cc-pVTZ

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	0.454
2	C	-0.665
3	H	0.230
4	F	-0.337
5	F	-0.337
6	H	0.210
7	H	0.223
8	H	0.223

	x	y	z	Total
	-0.400	2.179	0.000	2.215
CHELPG
AIM
ESP

	x	y	z
x	4.662	-0.196	0.000
y	-0.196	4.665	0.000
z	0.000	0.000	4.606

<r²>	71.490
(<r²>)^1/2	8.455

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

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

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