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	hartrees
Energy at 0K	-2690.333202
Energy at 298.15K	-2690.343650
HF Energy	-2690.333202
Nuclear repulsion energy	234.717807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3020	29.54
2	A'	3150	3004	13.76
3	A'	3095	2952	11.03
4	A'	3073	2931	26.88
5	A'	1555	1483	11.15
6	A'	1543	1471	2.65
7	A'	1523	1453	3.33
8	A'	1464	1396	7.75
9	A'	1399	1334	4.54
10	A'	1283	1224	36.28
11	A'	1156	1103	2.40
12	A'	1075	1026	3.54
13	A'	935	891	12.80
14	A'	648	618	28.08
15	A'	311	297	2.81
16	A'	212	202	2.03
17	A"	3230	3080	11.90
18	A"	3163	3016	40.50
19	A"	3135	2990	0.05
20	A"	1547	1475	11.54
21	A"	1349	1286	0.00
22	A"	1273	1214	0.10
23	A"	1076	1026	2.59
24	A"	877	837	0.10
25	A"	770	734	7.19
26	A"	233	223	0.05
27	A"	121	116	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.000
C2	1.498	0.669	0.000
C3	2.243	2.004	0.000
Br4	-0.932	-0.893	0.000
H5	-0.357	1.385	0.893
H6	-0.357	1.385	-0.893
H7	1.779	0.079	0.877
H8	1.779	0.079	-0.877
H9	3.323	1.843	0.000
H10	1.995	2.598	-0.884
H11	1.995	2.598	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5124	2.5112	1.9988	1.0879	1.0879	2.1373	2.1373	3.4615	2.7797	2.7797
C2	1.5124		1.5294	2.8883	2.1795	2.1795	1.0937	1.0937	2.1707	2.1795	2.1795
C3	2.5112	1.5294		4.2980	2.8175	2.8175	2.1664	2.1664	1.0923	1.0936	1.0936
Br4	1.9988	2.8883	4.2980		2.5134	2.5134	3.0098	3.0098	5.0590	4.6401	4.6401
H5	1.0879	2.1795	2.8175	2.5134		1.7850	2.5033	3.0656	3.8143	3.1867	2.6454
H6	1.0879	2.1795	2.8175	2.5134	1.7850		3.0656	2.5033	3.8143	2.6454	3.1867
H7	2.1373	1.0937	2.1664	3.0098	2.5033	3.0656		1.7544	2.5041	3.0815	2.5285
H8	2.1373	1.0937	2.1664	3.0098	3.0656	2.5033	1.7544		2.5041	2.5285	3.0815
H9	3.4615	2.1707	1.0923	5.0590	3.8143	3.8143	2.5041	2.5041		1.7656	1.7656
H10	2.7797	2.1795	1.0936	4.6401	3.1867	2.6454	3.0815	2.5285	1.7656		1.7684
H11	2.7797	2.1795	1.0936	4.6401	2.6454	3.1867	2.5285	3.0815	1.7656	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.289	C1	C2	H7	109.134
C1	C2	H8	109.134	C2	C1	Br4	109.917
C2	C1	H5	112.878	C2	C1	H6	112.878
C2	C3	H9	110.676	C2	C3	H10	111.303
C2	C3	H11	111.303	C3	C2	H7	110.256
C3	C2	H8	110.256	Br4	C1	H5	105.176
Br4	C1	H6	105.176	H5	C1	H6	110.248
H7	C2	H8	106.651	H9	C3	H10	107.748
H9	C3	H11	107.748	H10	C3	H11	107.904

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)

using model chemistry: B1B95/6-31G

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	-0.535
2	C	-0.276
3	C	-0.467
4	Br	-0.011
5	H	0.220
6	H	0.220
7	H	0.180
8	H	0.180
9	H	0.170
10	H	0.160
11	H	0.160

	x	y	z	Total
	1.431	2.039	0.000	2.491
CHELPG
AIM
ESP

	x	y	z
x	6.845	2.022	0.000
y	2.022	7.728	0.000
z	0.000	0.000	4.935

<r²>	208.189
(<r²>)^1/2	14.429

All results from a given calculation for CH3CH2CH2Br (n-propyl bromide)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)