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	hartrees
Energy at 0K	-2653.354810
Energy at 298.15K
HF Energy	-2653.354810
Nuclear repulsion energy	163.952437

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'	3153	3153	13.44	88.56	0.68	0.81
2	A'	3126	3126	7.45	131.63	0.13	0.23
3	A'	3069	3069	15.03	162.38	0.04	0.08
4	A'	1474	1474	2.05	12.50	0.75	0.86
5	A'	1468	1468	1.42	6.93	0.75	0.86
6	A'	1392	1392	4.74	4.00	0.74	0.85
7	A'	1273	1273	54.73	3.32	0.71	0.83
8	A'	1095	1095	0.13	4.63	0.37	0.54
9	A'	984	984	15.84	4.01	0.73	0.85
10	A'	594	594	17.05	17.01	0.26	0.41
11	A'	294	294	2.16	2.67	0.49	0.66
12	A"	3198	3198	6.69	27.67	0.75	0.86
13	A"	3167	3167	4.22	105.09	0.75	0.86
14	A"	1458	1458	9.71	13.86	0.75	0.86
15	A"	1256	1256	0.71	3.49	0.75	0.86
16	A"	1033	1033	0.05	5.62	0.75	0.86
17	A"	771	771	4.95	0.24	0.75	0.86
18	A"	266	266	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.026	0.000
C2	0.599	-1.071	0.000
Br3	0.000	0.793	0.000
H4	1.225	-1.174	0.894
H5	1.225	-1.174	-0.894
H6	-0.201	-3.062	0.000
H7	-1.199	-1.880	0.891
H8	-1.199	-1.880	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5135	2.8767	2.1821	2.1821	1.1010	1.0981	1.0981
C2	1.5135		1.9575	1.0955	1.0955	2.1456	2.1645	2.1645
Br3	2.8767	1.9575		2.4833	2.4833	3.8596	3.0622	3.0622
H4	2.1821	1.0955	2.4833		1.7870	2.5283	2.5248	3.0918
H5	2.1821	1.0955	2.4833	1.7870		2.5283	3.0918	2.5248
H6	1.1010	2.1456	3.8596	2.5283	2.5283		1.7853	1.7853
H7	1.0981	2.1645	3.0622	2.5248	3.0918	1.7853		1.7822
H8	1.0981	2.1645	3.0622	3.0918	2.5248	1.7853	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.306	C1	C2	H4	112.531
C1	C2	H5	112.531	C2	C1	H6	109.281
C2	C1	H7	110.949	C2	C1	H8	110.949
Br3	C2	H4	105.345	Br3	C2	H5	105.345
H4	C2	H5	109.301	H6	C1	H7	108.551
H6	C1	H8	108.551	H7	C1	H8	108.495

All results from a given calculation for C₂H₅Br (Ethyl bromide)

using model chemistry: M06-2X/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	-0.066
2	C	-0.165
3	Br	-0.131
4	H	0.092
5	H	0.092
6	H	0.054
7	H	0.062
8	H	0.062

	x	y	z	Total
	0.469	-2.110	0.000	2.161
CHELPG
AIM
ESP

	x	y	z
x	4.795	-0.269	0.000
y	-0.269	7.507	0.000
z	0.000	0.000	4.384

<r²>	105.440
(<r²>)^1/2	10.268

All results from a given calculation for C2H5Br (Ethyl bromide)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅Br (Ethyl bromide)