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	hartrees
Energy at 0K	-278.447462
Energy at 298.15K
HF Energy	-278.447462
Nuclear repulsion energy	132.049420

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'	3128	3031	14.96	36.98	0.69	0.82
2	A'	3063	2967	34.31	118.09	0.24	0.39
3	A'	3049	2954	2.85	140.38	0.01	0.01
4	A'	1485	1439	4.83	5.41	0.75	0.85
5	A'	1431	1386	60.43	1.17	0.49	0.66
6	A'	1392	1349	3.73	0.97	0.42	0.59
7	A'	1159	1122	30.22	1.71	0.03	0.06
8	A'	1131	1095	107.36	3.26	0.72	0.84
9	A'	869	842	8.02	5.80	0.16	0.27
10	A'	566	548	5.54	0.92	0.36	0.53
11	A'	463	449	11.92	0.93	0.63	0.77
12	A"	3124	3027	9.66	51.28	0.75	0.86
13	A"	1486	1440	1.14	4.30	0.75	0.86
14	A"	1383	1340	15.89	4.47	0.75	0.86
15	A"	1134	1099	129.44	1.74	0.75	0.86
16	A"	937	907	87.79	2.86	0.75	0.86
17	A"	382	370	0.26	0.41	0.75	0.86
18	A"	229	221	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.165	0.000
C2	-0.899	1.042	0.000
H3	1.266	0.711	0.000
F4	0.322	-0.651	1.101
F5	0.322	-0.651	-1.101
H6	-1.793	0.421	0.000
H7	-0.900	1.674	0.886
H8	-0.900	1.674	-0.886

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5025	1.0910	1.3709	1.3709	2.1296	2.1338	2.1338
C2	1.5025		2.1903	2.3597	2.3597	1.0885	1.0883	1.0883
H3	1.0910	2.1903		1.9901	1.9901	3.0727	2.5312	2.5312
F4	1.3709	2.3597	1.9901		2.2025	2.6137	2.6351	3.2935
F5	1.3709	2.3597	1.9901	2.2025		2.6137	3.2935	2.6351
H6	2.1296	1.0885	3.0727	2.6137	2.6137		1.7752	1.7752
H7	2.1338	1.0883	2.5312	2.6351	3.2935	1.7752		1.7723
H8	2.1338	1.0883	2.5312	3.2935	2.6351	1.7752	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.521	C1	C2	H7	109.864
C1	C2	H8	109.864	C2	C1	H3	114.314
C2	C1	F4	110.328	C2	C1	F5	110.328
H3	C1	F4	107.326	H3	C1	F5	107.326
F4	C1	F5	106.894	H6	C2	H7	109.275
H6	C2	H8	109.275	H7	C2	H8	109.023

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

using model chemistry: B3LYP/cc-pVQZ

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	0.525
2	C	-0.280
3	H	-0.008
4	F	-0.271
5	F	-0.271
6	H	0.115
7	H	0.095
8	H	0.095

	x	y	z	Total
	-0.358	2.240	0.000	2.268
CHELPG
AIM
ESP

	x	y	z
x	4.199	-0.178	0.000
y	-0.178	4.219	0.000
z	0.000	0.000	4.203

<r²>	72.382
(<r²>)^1/2	8.508

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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