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	hartrees
Energy at 0K	-278.051432
Energy at 298.15K
HF Energy	-278.051432
Nuclear repulsion energy	130.509662

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'	3090	3090	10.65	39.44	0.72	0.84
2	A'	3004	3004	34.65	129.42	0.21	0.35
3	A'	2991	2991	2.57	165.90	0.00	0.01
4	A'	1407	1407	5.71	4.59	0.75	0.86
5	A'	1359	1359	66.78	0.93	0.65	0.79
6	A'	1309	1309	0.95	0.92	0.38	0.56
7	A'	1108	1108	25.32	2.44	0.15	0.26
8	A'	1088	1088	99.21	3.84	0.45	0.62
9	A'	837	837	9.92	7.04	0.12	0.22
10	A'	537	537	4.87	1.04	0.24	0.39
11	A'	440	440	10.44	0.98	0.63	0.77
12	A"	3085	3085	7.69	53.67	0.75	0.86
13	A"	1405	1405	1.08	3.55	0.75	0.86
14	A"	1295	1295	11.67	4.30	0.75	0.86
15	A"	1069	1069	137.76	1.91	0.75	0.86
16	A"	881	881	91.28	2.65	0.75	0.86
17	A"	366	366	0.44	0.47	0.75	0.86
18	A"	216	216	0.04	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.172	0.000
C2	-0.903	1.051	0.000
H3	1.288	0.715	0.000
F4	0.322	-0.659	1.116
F5	0.322	-0.659	-1.116
H6	-1.810	0.423	0.000
H7	-0.899	1.692	0.898
H8	-0.899	1.692	-0.898

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5074	1.1080	1.3917	1.3917	2.1471	2.1468	2.1468
C2	1.5074		2.2162	2.3811	2.3811	1.1035	1.1038	1.1038
H3	1.1080	2.2162		2.0167	2.0167	3.1119	2.5582	2.5582
F4	1.3917	2.3811	2.0167		2.2329	2.6389	2.6581	3.3283
F5	1.3917	2.3811	2.0167	2.2329		2.6389	3.3283	2.6581
H6	2.1471	1.1035	3.1119	2.6389	2.6389		1.8023	1.8023
H7	2.1468	1.1038	2.5582	2.6581	3.3283	1.8023		1.7968
H8	2.1468	1.1038	2.5582	3.3283	2.6581	1.8023	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.670	C1	C2	H7	109.629
C1	C2	H8	109.629	C2	C1	H3	114.995
C2	C1	F4	110.366	C2	C1	F5	110.366
H3	C1	F4	107.017	H3	C1	F5	107.017
F4	C1	F5	106.680	H6	C2	H7	109.470
H6	C2	H8	109.470	H7	C2	H8	108.957

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

using model chemistry: PBEPBE/daug-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	1.801
2	C	0.486
3	H	-0.687
4	F	-0.581
5	F	-0.581
6	H	-0.148
7	H	-0.145
8	H	-0.145

	x	y	z	Total
	-0.397	2.256	0.000	2.291
CHELPG
AIM
ESP

	x	y	z
x	4.736	-0.242	0.000
y	-0.242	4.794	0.000
z	0.000	0.000	4.765

<r²>	73.787
(<r²>)^1/2	8.590

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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