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	hartrees
Energy at 0K	-278.280447
Energy at 298.15K
HF Energy	-278.280447
Nuclear repulsion energy	131.178411

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'	3089	3089	16.19	38.52	0.72	0.84
2	A'	3005	3005	10.93	245.57	0.02	0.05
3	A'	3003	3003	33.62	40.83	0.73	0.85
4	A'	1456	1456	4.29	4.19	0.75	0.86
5	A'	1392	1392	53.48	0.72	0.66	0.80
6	A'	1356	1356	6.14	1.16	0.38	0.55
7	A'	1129	1129	21.18	2.55	0.04	0.07
8	A'	1091	1091	118.13	3.28	0.73	0.84
9	A'	845	845	9.42	7.15	0.12	0.22
10	A'	552	552	5.15	1.08	0.24	0.38
11	A'	452	452	10.15	0.98	0.60	0.75
12	A"	3083	3083	11.62	52.72	0.75	0.86
13	A"	1456	1456	1.12	3.41	0.75	0.86
14	A"	1340	1340	13.71	3.85	0.75	0.86
15	A"	1093	1093	118.99	1.68	0.75	0.86
16	A"	896	896	113.94	2.75	0.75	0.86
17	A"	376	376	0.40	0.47	0.75	0.86
18	A"	225	225	0.04	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.167	0.000
C2	-0.900	1.049	0.000
H3	1.274	0.711	0.000
F4	0.322	-0.656	1.111
F5	0.322	-0.656	-1.111
H6	-1.802	0.431	0.000
H7	-0.896	1.684	0.890
H8	-0.896	1.684	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5076	1.0970	1.3823	1.3823	2.1400	2.1397	2.1397
C2	1.5076		2.2010	2.3740	2.3740	1.0929	1.0931	1.0931
H3	1.0970	2.2010		2.0024	2.0024	3.0889	2.5400	2.5400
F4	1.3823	2.3740	2.0024		2.2219	2.6317	2.6472	3.3110
F5	1.3823	2.3740	2.0024	2.2219		2.6317	3.3110	2.6472
H6	2.1400	1.0929	3.0889	2.6317	2.6317		1.7835	1.7835
H7	2.1397	1.0931	2.5400	2.6472	3.3110	1.7835		1.7800
H8	2.1397	1.0931	2.5400	3.3110	2.6472	1.7835	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.728	C1	C2	H7	109.694
C1	C2	H8	109.694	C2	C1	H3	114.427
C2	C1	F4	110.388	C2	C1	F5	110.388
H3	C1	F4	107.168	H3	C1	F5	107.168
F4	C1	F5	106.966	H6	C2	H7	109.348
H6	C2	H8	109.348	H7	C2	H8	109.013

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

using model chemistry: B97D3/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	1.678
2	C	-0.981
3	H	0.533
4	F	-0.797
5	F	-0.797
6	H	0.097
7	H	0.134
8	H	0.134

	x	y	z	Total
	-0.378	2.218	0.000	2.250
CHELPG
AIM
ESP

	x	y	z
x	4.613	-0.232	0.000
y	-0.232	4.661	0.000
z	0.000	0.000	4.624

<r²>	73.130
(<r²>)^1/2	8.552

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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