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	hartrees
Energy at 0K	-617.687298
Energy at 298.15K	-617.697193
HF Energy	-617.687298
Nuclear repulsion energy	219.017865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2997	30.22
2	A'	3117	2962	24.12
3	A'	3078	2925	24.20
4	A'	3070	2918	21.54
5	A'	3056	2904	19.10
6	A'	1538	1461	6.35
7	A'	1525	1449	2.47
8	A'	1517	1441	0.80
9	A'	1513	1438	0.57
10	A'	1442	1370	2.89
11	A'	1419	1349	8.95
12	A'	1366	1298	18.55
13	A'	1283	1220	10.83
14	A'	1144	1087	2.79
15	A'	1093	1039	1.35
16	A'	1059	1006	5.64
17	A'	925	879	1.80
18	A'	770	732	46.89
19	A'	398	378	1.63
20	A'	338	322	2.81
21	A'	158	150	1.62
22	A"	3180	3021	17.42
23	A"	3148	2992	42.03
24	A"	3125	2970	12.10
25	A"	3091	2937	7.42
26	A"	1529	1453	8.54
27	A"	1345	1278	0.15
28	A"	1327	1261	1.03
29	A"	1249	1187	0.53
30	A"	1127	1071	0.35
31	A"	944	897	1.41
32	A"	800	761	0.00
33	A"	750	713	5.29
34	A"	258	245	0.03
35	A"	116	110	0.59
36	A"	112	106	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	-0.989	0.000
H2	0.717	-1.330	0.887
H3	0.717	-1.330	-0.887
C4	0.000	0.516	0.000
H5	-0.585	0.811	0.880
H6	-0.585	0.811	-0.880
C7	1.344	1.241	0.000
H8	1.927	0.932	-0.878
H9	1.927	0.932	0.878
C10	1.188	2.757	0.000
H11	0.638	3.098	-0.884
H12	0.638	3.098	0.884
H13	2.162	3.257	0.000
Cl14	-1.401	-1.849	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0932	1.0932	1.5156	2.1440	2.1440	2.5177	2.7437	2.7437	3.8803	4.2068	4.2068	4.6879	1.7960
H2	1.0932		1.7743	2.1698	2.5060	3.0664	2.7913	3.1142	2.5653	4.2084	4.7695	4.4283	4.8907	2.3535
H3	1.0932	1.7743		2.1698	3.0664	2.5060	2.7913	2.5653	3.1142	4.2084	4.4283	4.7695	4.8907	2.3535
C4	1.5156	2.1698	2.1698		1.0973	1.0973	1.5275	2.1586	2.1586	2.5363	2.8024	2.8024	3.4913	2.7484
H5	2.1440	2.5060	3.0664	1.0973		1.7602	2.1637	3.0691	2.5153	2.7754	3.1360	2.5925	3.7820	2.9183
H6	2.1440	3.0664	2.5060	1.0973	1.7602		2.1637	2.5153	3.0691	2.7754	2.5925	3.1360	3.7820	2.9183
C7	2.5177	2.7913	2.7913	1.5275	2.1637	2.1637		1.0988	1.0988	1.5237	2.1745	2.1745	2.1757	4.1331
H8	2.7437	3.1142	2.5653	2.1586	3.0691	2.5153	1.0988		1.7569	2.1563	2.5210	3.0762	2.4971	4.4247
H9	2.7437	2.5653	3.1142	2.1586	2.5153	3.0691	1.0988	1.7569		2.1563	3.0762	2.5210	2.4971	4.4247
C10	3.8803	4.2084	4.2084	2.5363	2.7754	2.7754	1.5237	2.1563	2.1563		1.0961	1.0961	1.0950	5.2832
H11	4.2068	4.7695	4.4283	2.8024	3.1360	2.5925	2.1745	2.5210	3.0762	1.0961		1.7689	1.7697	5.4224
H12	4.2068	4.4283	4.7695	2.8024	2.5925	3.1360	2.1745	3.0762	2.5210	1.0961	1.7689		1.7697	5.4224
H13	4.6879	4.8907	4.8907	3.4913	3.7820	3.7820	2.1757	2.4971	2.4971	1.0950	1.7697	1.7697		6.2261
Cl14	1.7960	2.3535	2.3535	2.7484	2.9183	2.9183	4.1331	4.4247	4.4247	5.2832	5.4224	5.4224	6.2261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.236	C1	C4	H6	109.236
C1	C4	C7	111.655	H2	C1	H3	108.493
H2	C1	C4	111.535	H2	C1	Cl14	106.549
H3	C1	C4	111.535	H3	C1	Cl14	106.549
C4	C1	Cl14	111.905	C4	C7	H8	109.470
C4	C7	H9	109.470	C4	C7	C10	112.453
H5	C4	H6	106.656	H5	C4	C7	109.962
H6	C4	C7	109.962	C7	C10	H11	111.149
C7	C10	H12	111.149	C7	C10	H13	111.310
H8	C7	H9	106.155	H8	C7	C10	109.548
H9	C7	C10	109.548	H11	C10	H12	107.584
H11	C10	H13	107.736	H12	C10	H13	107.736

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)

using model chemistry: PBE1PBE/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	-0.439
2	H	0.218
3	H	0.218
4	C	-0.312
5	H	0.187
6	H	0.187
7	C	-0.327
8	H	0.169
9	H	0.169
10	C	-0.520
11	H	0.175
12	H	0.175
13	H	0.177
14	Cl	-0.076

	x	y	z	Total
	1.936	1.421	0.000	2.402
CHELPG
AIM
ESP

	x	y	z
x	8.262	1.554	0.000
y	1.554	8.731	0.000
z	0.000	0.000	6.507

<r²>	255.865
(<r²>)^1/2	15.996

All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)