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	hartrees
Energy at 0K	-2690.085652
Energy at 298.15K	-2690.096280
HF Energy	-2690.085652
Nuclear repulsion energy	235.991551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2964	31.05
2	A'	3230	2948	43.69
3	A'	3189	2910	10.89
4	A'	3160	2884	34.39
5	A'	1627	1484	4.50
6	A'	1611	1470	0.46
7	A'	1609	1468	4.24
8	A'	1537	1403	0.53
9	A'	1492	1361	9.56
10	A'	1369	1249	65.49
11	A'	1196	1091	1.81
12	A'	1099	1003	1.03
13	A'	961	877	5.86
14	A'	693	633	42.86
15	A'	328	299	3.58
16	A'	230	210	1.66
17	A"	3312	3022	15.98
18	A"	3235	2952	55.49
19	A"	3208	2928	7.73
20	A"	1614	1473	7.50
21	A"	1429	1304	0.00
22	A"	1345	1227	0.52
23	A"	1152	1052	2.30
24	A"	923	842	0.04
25	A"	797	728	2.91
26	A"	253	231	0.07
27	A"	119	109	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.836	0.000
C2	1.510	0.672	0.000
C3	2.214	2.030	0.000
Br4	-0.927	-0.893	0.000
H5	-0.354	1.349	0.881
H6	-0.354	1.349	-0.881
H7	1.809	0.099	0.872
H8	1.809	0.099	-0.872
H9	3.291	1.899	0.000
H10	1.951	2.613	-0.879
H11	1.951	2.613	0.879

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5193	2.5153	1.9621	1.0791	1.0791	2.1389	2.1389	3.4584	2.7808	2.7808
C2	1.5193		1.5299	2.8963	2.1705	2.1705	1.0850	1.0850	2.1628	2.1757	2.1757
C3	2.5153	1.5299		4.2907	2.7991	2.7991	2.1570	2.1570	1.0851	1.0866	1.0866
Br4	1.9621	2.8963	4.2907		2.4760	2.4760	3.0380	3.0380	5.0584	4.6198	4.6198
H5	1.0791	2.1705	2.7991	2.4760		1.7623	2.4976	3.0517	3.7903	3.1633	2.6285
H6	1.0791	2.1705	2.7991	2.4760	1.7623		3.0517	2.4976	3.7903	2.6285	3.1633
H7	2.1389	1.0850	2.1570	3.0380	2.4976	3.0517		1.7447	2.4895	3.0663	2.5171
H8	2.1389	1.0850	2.1570	3.0380	3.0517	2.4976	1.7447		2.4895	2.5171	3.0663
H9	3.4584	2.1628	1.0851	5.0584	3.7903	3.7903	2.4895	2.4895		1.7543	1.7543
H10	2.7808	2.1757	1.0866	4.6198	3.1633	2.6285	3.0663	2.5171	1.7543		1.7576
H11	2.7808	2.1757	1.0866	4.6198	2.6285	3.1633	2.5171	3.0663	1.7543	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.152	C1	C2	H7	109.294
C1	C2	H8	109.294	C2	C1	Br4	111.967
C2	C1	H5	112.188	C2	C1	H6	112.188
C2	C3	H9	110.440	C2	C3	H10	111.383
C2	C3	H11	111.383	C3	C2	H7	109.988
C3	C2	H8	109.988	Br4	C1	H5	105.285
Br4	C1	H6	105.285	H5	C1	H6	109.485
H7	C2	H8	107.029	H9	C3	H10	107.764
H9	C3	H11	107.764	H10	C3	H11	107.950

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

using model chemistry: ROHF/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	-0.233
2	C	-0.191
3	C	-0.248
4	Br	-0.134
5	H	0.146
6	H	0.146
7	H	0.113
8	H	0.113
9	H	0.104
10	H	0.092
11	H	0.092

	x	y	z	Total
	1.479	2.094	0.000	2.564
CHELPG
AIM
ESP

<r²>	207.820
(<r²>)^1/2	14.416

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

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

States and conformations

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