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	hartrees
Energy at 0K	-274.377469
Energy at 298.15K
HF Energy	-274.377469
Nuclear repulsion energy	128.049708

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'	3517	3112	0.07	24.43	0.75	0.86
2	A'	3334	2951	0.16	38.44	0.02	0.04
3	A'	3162	2799	35.04	40.98	0.35	0.52
4	A'	1667	1475	2.94	15.61	0.75	0.86
5	A'	1541	1364	9.41	3.36	0.72	0.84
6	A'	1463	1295	34.64	6.15	0.72	0.84
7	A'	1206	1067	28.76	2.58	0.44	0.61
8	A'	1158	1024	28.79	5.57	0.66	0.80
9	A'	907	803	0.72	5.92	0.21	0.35
10	A'	548	485	2.41	0.85	0.54	0.70
11	A'	438	387	4.55	1.48	0.67	0.81
12	A"	3513	3109	0.01	26.75	0.75	0.86
13	A"	1669	1477	0.87	12.93	0.75	0.86
14	A"	1471	1302	52.80	5.44	0.75	0.86
15	A"	1254	1110	39.15	4.46	0.75	0.86
16	A"	1027	909	2.89	4.78	0.75	0.86
17	A"	356	315	0.01	0.46	0.75	0.86
18	A"	168	148	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.332	0.146	0.000
C2	-0.927	1.094	0.000
H3	1.273	0.777	0.000
F4	0.332	-0.677	1.137
F5	0.332	-0.677	-1.137
H6	-1.851	0.499	0.000
H7	-0.910	1.733	0.895
H8	-0.910	1.733	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5765	1.1331	1.4033	1.4033	2.2115	2.2046	2.2046
C2	1.5765		2.2225	2.4525	2.4525	1.0990	1.0991	1.0991
H3	1.1331	2.2225		2.0717	2.0717	3.1361	2.5447	2.5447
F4	1.4033	2.4525	2.0717		2.2742	2.7280	2.7212	3.3873
F5	1.4033	2.4525	2.0717	2.2742		2.7280	3.3873	2.7212
H6	2.2115	1.0990	3.1361	2.7280	2.7280		1.7910	1.7910
H7	2.2046	1.0991	2.5447	2.7212	3.3873	1.7910		1.7892
H8	2.2046	1.0991	2.5447	3.3873	2.7212	1.7910	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.224	C1	C2	H7	109.682
C1	C2	H8	109.682	C2	C1	H3	109.124
C2	C1	F4	110.650	C2	C1	F5	110.650
H3	C1	F4	109.065	H3	C1	F5	109.065
F4	C1	F5	108.252	H6	C2	H7	109.130
H6	C2	H8	109.130	H7	C2	H8	108.969

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

using model chemistry: B3PW91/STO-3G

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	0.136
2	C	-0.253
3	H	0.064
4	F	-0.106
5	F	-0.106
6	H	0.089
7	H	0.088
8	H	0.088

	x	y	z	Total
	-0.171	1.137	0.000	1.150
CHELPG
AIM
ESP

	x	y	z
x	1.735	-0.072	0.000
y	-0.072	1.903	0.000
z	0.000	0.000	2.000

<r²>	74.729
(<r²>)^1/2	8.645

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

using model chemistry: B3PW91/STO-3G

States and conformations

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