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	hartrees
Energy at 0K	-278.095297
Energy at 298.15K
HF Energy	-278.095297
Nuclear repulsion energy	132.619924

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'	3168	3036	20.52	40.98	0.70	0.82
2	A'	3105	2976	48.92	116.31	0.29	0.45
3	A'	3078	2950	3.79	107.34	0.01	0.03
4	A'	1499	1436	7.39	10.34	0.75	0.86
5	A'	1455	1394	89.19	3.04	0.46	0.63
6	A'	1397	1339	2.13	0.74	0.68	0.81
7	A'	1177	1128	67.17	1.59	0.29	0.45
8	A'	1163	1115	75.37	3.58	0.67	0.80
9	A'	886	850	7.98	5.31	0.25	0.41
10	A'	573	549	5.77	0.95	0.59	0.74
11	A'	471	451	13.31	1.03	0.64	0.78
12	A"	3166	3035	12.86	54.87	0.75	0.86
13	A"	1500	1438	0.30	7.04	0.75	0.86
14	A"	1416	1357	31.07	9.76	0.75	0.86
15	A"	1175	1126	158.04	2.37	0.75	0.86
16	A"	966	926	59.69	3.78	0.75	0.86
17	A"	383	367	0.10	0.39	0.75	0.86
18	A"	248	238	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.163	0.000
C2	-0.898	1.030	0.000
H3	1.267	0.716	0.000
F4	0.322	-0.645	1.096
F5	0.322	-0.645	-1.096
H6	-1.789	0.398	0.000
H7	-0.913	1.664	0.889
H8	-0.913	1.664	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4977	1.0944	1.3618	1.3618	2.1242	2.1375	2.1375
C2	1.4977		2.1883	2.3449	2.3449	1.0918	1.0915	1.0915
H3	1.0944	2.1883		1.9862	1.9862	3.0722	2.5379	2.5379
F4	1.3618	2.3449	1.9862		2.1930	2.5975	2.6267	3.2858
F5	1.3618	2.3449	1.9862	2.1930		2.5975	3.2858	2.6267
H6	2.1242	1.0918	3.0722	2.5975	2.5975		1.7773	1.7773
H7	2.1375	1.0915	2.5379	2.6267	3.2858	1.7773		1.7770
H8	2.1375	1.0915	2.5379	3.2858	2.6267	1.7773	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.237	C1	C2	H7	110.305
C1	C2	H8	110.305	C2	C1	H3	114.279
C2	C1	F4	110.088	C2	C1	F5	110.088
H3	C1	F4	107.425	H3	C1	F5	107.425
F4	C1	F5	107.257	H6	C2	H7	108.989
H6	C2	H8	108.989	H7	C2	H8	108.988

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

using model chemistry: PBE1PBE/6-311G*

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	0.300
2	C	-0.733
3	H	0.186
4	F	-0.239
5	F	-0.239
6	H	0.247
7	H	0.239
8	H	0.239

	x	y	z	Total
	-0.302	2.118	0.000	2.139
CHELPG
AIM
ESP

	x	y	z
x	3.570	-0.085	0.000
y	-0.085	3.509	0.000
z	0.000	0.000	3.522

<r²>	71.671
(<r²>)^1/2	8.466

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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