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	hartrees
Energy at 0K	-278.249028
Energy at 298.15K
HF Energy	-278.249028
Nuclear repulsion energy	130.254395

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'	3058	3063	15.55	53.24	0.74	0.85
2	A'	2973	2978	3.76	144.77	0.01	0.02
3	A'	2950	2955	60.99	108.76	0.34	0.50
4	A'	1415	1417	4.75	14.00	0.75	0.86
5	A'	1367	1370	59.17	3.84	0.69	0.82
6	A'	1328	1330	9.06	1.21	0.61	0.76
7	A'	1111	1113	23.37	1.31	0.00	0.01
8	A'	1086	1087	103.17	4.70	0.75	0.86
9	A'	838	840	9.30	6.00	0.24	0.39
10	A'	539	540	5.37	1.03	0.54	0.70
11	A'	442	442	10.15	1.28	0.67	0.81
12	A"	3053	3058	13.23	64.95	0.75	0.86
13	A"	1417	1419	0.05	10.46	0.75	0.86
14	A"	1323	1326	26.03	10.85	0.75	0.86
15	A"	1092	1093	113.10	2.38	0.75	0.86
16	A"	900	901	76.71	4.12	0.75	0.86
17	A"	363	364	0.09	0.50	0.75	0.86
18	A"	231	231	0.09	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.168	0.000
C2	-0.911	1.047	0.000
H3	1.286	0.733	0.000
F4	0.327	-0.656	1.120
F5	0.327	-0.656	-1.120
H6	-1.815	0.407	0.000
H7	-0.922	1.690	0.901
H8	-0.922	1.690	-0.901

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5173	1.1129	1.3906	1.3906	2.1550	2.1648	2.1648
C2	1.5173		2.2187	2.3842	2.3842	1.1077	1.1075	1.1075
H3	1.1129	2.2187		2.0256	2.0256	3.1179	2.5694	2.5694
F4	1.3906	2.3842	2.0256		2.2393	2.6404	2.6668	3.3389
F5	1.3906	2.3842	2.0256	2.2393		2.6404	3.3389	2.6668
H6	2.1550	1.1077	3.1179	2.6404	2.6404		1.8045	1.8045
H7	2.1648	1.1075	2.5694	2.6668	3.3389	1.8045		1.8025
H8	2.1648	1.1075	2.5694	3.3389	2.6668	1.8045	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.375	C1	C2	H7	110.153
C1	C2	H8	110.153	C2	C1	H3	114.156
C2	C1	F4	110.076	C2	C1	F5	110.076
H3	C1	F4	107.503	H3	C1	F5	107.503
F4	C1	F5	107.258	H6	C2	H7	109.098
H6	C2	H8	109.098	H7	C2	H8	108.939

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

using model chemistry: BLYP/cc-pVDZ

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	0.304
2	C	0.003
3	H	-0.005
4	F	-0.191
5	F	-0.191
6	H	0.032
7	H	0.024
8	H	0.024

	x	y	z	Total
	-0.326	1.919	0.000	1.947
CHELPG
AIM
ESP

	x	y	z
x	3.756	-0.126	0.000
y	-0.126	3.675	0.000
z	0.000	0.000	3.671

<r²>	73.658
(<r²>)^1/2	8.582

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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