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	hartrees
Energy at 0K	-278.321982
Energy at 298.15K
HF Energy	-278.321982
Nuclear repulsion energy	132.318410

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'	3145	3145	11.46	36.02	0.70	0.82
2	A'	3065	3065	33.76	126.33	0.19	0.32
3	A'	3058	3058	2.73	140.54	0.01	0.01
4	A'	1477	1477	5.42	4.21	0.75	0.86
5	A'	1425	1425	67.11	0.69	0.50	0.67
6	A'	1381	1381	1.31	0.76	0.40	0.57
7	A'	1157	1157	49.09	2.90	0.11	0.19
8	A'	1142	1142	87.85	2.78	0.69	0.82
9	A'	873	873	6.79	6.51	0.12	0.22
10	A'	567	567	4.79	0.85	0.27	0.43
11	A'	465	465	11.97	0.87	0.57	0.73
12	A"	3142	3142	7.55	48.10	0.75	0.86
13	A"	1477	1477	0.96	3.07	0.75	0.86
14	A"	1375	1375	16.41	3.81	0.75	0.86
15	A"	1139	1139	154.06	1.94	0.75	0.86
16	A"	943	943	73.41	2.29	0.75	0.86
17	A"	381	381	0.31	0.39	0.75	0.86
18	A"	228	228	0.04	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.164	0.000
C2	-0.896	1.041	0.000
H3	1.267	0.711	0.000
F4	0.321	-0.650	1.098
F5	0.321	-0.650	-1.098
H6	-1.792	0.421	0.000
H7	-0.896	1.673	0.887
H8	-0.896	1.673	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4998	1.0934	1.3667	1.3667	2.1285	2.1320	2.1320
C2	1.4998		2.1886	2.3547	2.3547	1.0898	1.0896	1.0896
H3	1.0934	2.1886		1.9883	1.9883	3.0735	2.5287	2.5287
F4	1.3667	2.3547	1.9883		2.1956	2.6108	2.6312	3.2892
F5	1.3667	2.3547	1.9883	2.1956		2.6108	3.2892	2.6312
H6	2.1285	1.0898	3.0735	2.6108	2.6108		1.7775	1.7775
H7	2.1320	1.0896	2.5287	2.6312	3.2892	1.7775		1.7744
H8	2.1320	1.0896	2.5287	3.2892	2.6312	1.7775	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.543	C1	C2	H7	109.837
C1	C2	H8	109.837	C2	C1	H3	114.213
C2	C1	F4	110.381	C2	C1	F5	110.381
H3	C1	F4	107.329	H3	C1	F5	107.329
F4	C1	F5	106.886	H6	C2	H7	109.292
H6	C2	H8	109.292	H7	C2	H8	109.022

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

using model chemistry: B3PW91/daug-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	1.558
2	C	-1.334
3	H	0.616
4	F	-0.766
5	F	-0.766
6	H	0.184
7	H	0.255
8	H	0.255

	x	y	z	Total
	-0.369	2.233	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	4.400	-0.204	0.000
y	-0.204	4.434	0.000
z	0.000	0.000	4.398

<r²>	72.052
(<r²>)^1/2	8.488

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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