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	hartrees
Energy at 0K	-2692.945078
Energy at 298.15K	-2692.955488
HF Energy	-2692.945078
Nuclear repulsion energy	236.489789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3034	21.33
2	A'	3114	2993	17.18
3	A'	3084	2964	9.50
4	A'	3065	2946	25.21
5	A'	1483	1426	5.10
6	A'	1468	1411	1.03
7	A'	1462	1406	2.09
8	A'	1396	1342	0.61
9	A'	1351	1298	4.11
10	A'	1232	1184	41.79
11	A'	1123	1079	0.87
12	A'	1066	1025	0.86
13	A'	916	881	10.18
14	A'	663	637	23.92
15	A'	309	297	1.68
16	A'	208	200	1.31
17	A"	3185	3061	11.22
18	A"	3151	3029	29.37
19	A"	3124	3003	0.49
20	A"	1470	1413	8.07
21	A"	1305	1255	0.02
22	A"	1227	1179	0.18
23	A"	1047	1006	2.27
24	A"	848	815	0.03
25	A"	748	719	4.76
26	A"	240	230	0.05
27	A"	116	112	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.832	0.000
C2	1.502	0.668	0.000
C3	2.207	2.016	0.000
Br4	-0.924	-0.888	0.000
H5	-0.360	1.358	0.891
H6	-0.360	1.358	-0.891
H7	1.801	0.082	0.881
H8	1.801	0.082	-0.881
H9	3.297	1.887	0.000
H10	1.943	2.609	-0.887
H11	1.943	2.609	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5114	2.5049	1.9524	1.0957	1.0957	2.1404	2.1404	3.4617	2.7785	2.7785
C2	1.5114		1.5215	2.8821	2.1770	2.1770	1.0992	1.0992	2.1694	2.1793	2.1793
C3	2.5049	1.5215		4.2705	2.7963	2.7963	2.1641	2.1641	1.0975	1.0991	1.0991
Br4	1.9524	2.8821	4.2705		2.4811	2.4811	3.0229	3.0229	5.0511	4.6080	4.6080
H5	1.0957	2.1770	2.7963	2.4811		1.7828	2.5092	3.0720	3.8011	3.1676	2.6211
H6	1.0957	2.1770	2.7963	2.4811	1.7828		3.0720	2.5092	3.8011	2.6211	3.1676
H7	2.1404	1.0992	2.1641	3.0229	2.5092	3.0720		1.7617	2.5046	3.0875	2.5311
H8	2.1404	1.0992	2.1641	3.0229	3.0720	2.5092	1.7617		2.5046	2.5311	3.0875
H9	3.4617	2.1694	1.0975	5.0511	3.8011	3.8011	2.5046	2.5046		1.7725	1.7725
H10	2.7785	2.1793	1.0991	4.6080	3.1676	2.6211	3.0875	2.5311	1.7725		1.7744
H11	2.7785	2.1793	1.0991	4.6080	2.6211	3.1676	2.5311	3.0875	1.7725	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.356	C1	C2	H7	109.123
C1	C2	H8	109.123	C2	C1	Br4	111.993
C2	C1	H5	112.255	C2	C1	H6	112.255
C2	C3	H9	110.821	C2	C3	H10	111.503
C2	C3	H11	111.503	C3	C2	H7	110.293
C3	C2	H8	110.293	Br4	C1	H5	105.501
Br4	C1	H6	105.501	H5	C1	H6	108.896
H7	C2	H8	106.521	H9	C3	H10	107.589
H9	C3	H11	107.589	H10	C3	H11	107.644

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

using model chemistry: B1B95/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	-0.126
2	C	-0.060
3	C	-0.060
4	Br	-0.119
5	H	0.081
6	H	0.081
7	H	0.045
8	H	0.045
9	H	0.040
10	H	0.037
11	H	0.037

	x	y	z	Total
	1.266	1.744	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	7.858	1.867	0.000
y	1.867	8.307	0.000
z	0.000	0.000	5.801

<r²>	205.958
(<r²>)^1/2	14.351

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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