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	hartrees
Energy at 0K	-278.428547
Energy at 298.15K
HF Energy	-278.428547
Nuclear repulsion energy	131.930272

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'	3129	3028	14.34	34.46	0.68	0.81
2	A'	3067	2968	30.56	119.01	0.23	0.37
3	A'	3050	2951	2.69	152.66	0.00	0.01
4	A'	1484	1436	4.81	4.19	0.75	0.86
5	A'	1429	1383	57.50	0.60	0.57	0.72
6	A'	1390	1345	5.03	0.98	0.40	0.57
7	A'	1157	1119	27.93	2.51	0.04	0.08
8	A'	1129	1093	110.47	3.24	0.75	0.86
9	A'	868	840	8.54	6.78	0.12	0.21
10	A'	564	546	5.43	0.92	0.27	0.42
11	A'	462	447	11.99	0.90	0.59	0.74
12	A"	3125	3023	8.97	49.84	0.75	0.86
13	A"	1485	1437	1.22	3.25	0.75	0.86
14	A"	1376	1331	15.28	3.67	0.75	0.86
15	A"	1131	1094	133.94	1.88	0.75	0.86
16	A"	934	904	95.73	2.68	0.75	0.86
17	A"	381	369	0.30	0.41	0.75	0.86
18	A"	227	219	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.167	0.000
C2	-0.899	1.043	0.000
H3	1.268	0.710	0.000
F4	0.321	-0.652	1.102
F5	0.321	-0.652	-1.102
H6	-1.793	0.422	0.000
H7	-0.899	1.675	0.887
H8	-0.899	1.675	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5023	1.0912	1.3731	1.3731	2.1303	2.1334	2.1334
C2	1.5023		2.1922	2.3618	2.3618	1.0890	1.0889	1.0889
H3	1.0912	2.1922		1.9914	1.9914	3.0749	2.5327	2.5327
F4	1.3731	2.3618	1.9914		2.2041	2.6158	2.6370	3.2958
F5	1.3731	2.3618	1.9914	2.2041		2.6158	3.2958	2.6370
H6	2.1303	1.0890	3.0749	2.6158	2.6158		1.7765	1.7765
H7	2.1334	1.0889	2.5327	2.6370	3.2958	1.7765		1.7734
H8	2.1334	1.0889	2.5327	3.2958	2.6370	1.7765	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.560	C1	C2	H7	109.811
C1	C2	H8	109.811	C2	C1	H3	114.476
C2	C1	F4	110.364	C2	C1	F5	110.364
H3	C1	F4	107.268	H3	C1	F5	107.268
F4	C1	F5	106.752	H6	C2	H7	109.305
H6	C2	H8	109.305	H7	C2	H8	109.030

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

using model chemistry: B3LYP/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	0.631
2	C	-0.735
3	H	0.250
4	F	-0.406
5	F	-0.406
6	H	0.200
7	H	0.232
8	H	0.232

	x	y	z	Total
	-0.372	2.307	0.000	2.337
CHELPG
AIM
ESP

	x	y	z
x	4.419	-0.208	0.000
y	-0.208	4.472	0.000
z	0.000	0.000	4.443

<r²>	72.555
(<r²>)^1/2	8.518

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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