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	hartrees
Energy at 0K	-2654.647371
Energy at 298.15K
HF Energy	-2654.647371
Nuclear repulsion energy	161.940735

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'	3055	3011	37.69	62.98	0.31	0.47
2	A'	3041	2997	0.72	146.51	0.28	0.43
3	A'	2977	2934	24.82	203.48	0.09	0.17
4	A'	1475	1454	2.45	8.99	0.75	0.86
5	A'	1460	1439	0.84	9.72	0.73	0.85
6	A'	1385	1365	4.30	4.66	0.71	0.83
7	A'	1249	1231	61.88	4.86	0.64	0.78
8	A'	1058	1043	0.09	4.08	0.49	0.66
9	A'	952	939	20.34	4.78	0.71	0.83
10	A'	525	517	18.86	18.89	0.26	0.42
11	A'	279	275	3.07	3.07	0.48	0.65
12	A"	3113	3069	18.56	30.68	0.75	0.86
13	A"	3072	3028	10.12	94.14	0.75	0.86
14	A"	1457	1436	8.97	11.11	0.75	0.86
15	A"	1240	1222	0.76	2.73	0.75	0.86
16	A"	1012	997	0.21	5.82	0.75	0.86
17	A"	765	754	4.98	0.27	0.75	0.86
18	A"	260	256	0.00	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.054	0.000
C2	0.601	-1.098	0.000
Br3	0.000	0.806	0.000
H4	1.223	-1.191	0.893
H5	1.223	-1.191	-0.893
H6	-0.197	-3.087	0.000
H7	-1.200	-1.918	0.889
H8	-1.200	-1.918	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5170	2.9181	2.1857	2.1857	1.0999	1.0950	1.0950
C2	1.5170		1.9964	1.0919	1.0919	2.1441	2.1700	2.1700
Br3	2.9181	1.9964		2.5061	2.5061	3.8985	3.1066	3.1066
H4	2.1857	1.0919	2.5061		1.7859	2.5318	2.5297	3.0943
H5	2.1857	1.0919	2.5061	1.7859		2.5318	3.0943	2.5297
H6	1.0999	2.1441	3.8985	2.5318	2.5318		1.7788	1.7788
H7	1.0950	2.1700	3.1066	2.5297	3.0943	1.7788		1.7778
H8	1.0950	2.1700	3.1066	3.0943	2.5297	1.7788	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.584	C1	C2	H4	112.804
C1	C2	H5	112.804	C2	C1	H6	108.995
C2	C1	H7	111.336	C2	C1	H8	111.336
Br3	C2	H4	104.652	Br3	C2	H5	104.652
H4	C2	H5	109.737	H6	C1	H7	108.271
H6	C1	H8	108.271	H7	C1	H8	108.535

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

using model chemistry: B97D3/6-311G**

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	-0.293
2	C	-0.312
3	Br	-0.108
4	H	0.166
5	H	0.166
6	H	0.118
7	H	0.132
8	H	0.132

	x	y	z	Total
	0.471	-2.194	0.000	2.244
CHELPG
AIM
ESP

	x	y	z
x	5.069	-0.223	0.000
y	-0.223	8.249	0.000
z	0.000	0.000	4.612

<r²>	107.799
(<r²>)^1/2	10.383

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

using model chemistry: B97D3/6-311G**

States and conformations

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