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	hartrees
Energy at 0K	-1065.526678
Energy at 298.15K	-1065.535216
Nuclear repulsion energy	316.652380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3003	0.00
2	A_g	3236	2994	0.00
3	A_g	1610	1490	0.00
4	A_g	1583	1465	0.00
5	A_g	1454	1345	0.00
6	A_g	1335	1235	0.00
7	A_g	1089	1008	0.00
8	A_g	1055	976	0.00
9	A_g	815	754	0.00
10	A_g	326	302	0.00
11	A_g	211	195	0.00
12	A_u	3368	3116	2.92
13	A_u	3350	3100	0.01
14	A_u	1360	1258	0.55
15	A_u	1158	1071	0.49
16	A_u	924	855	0.01
17	A_u	764	706	7.54
18	A_u	109	101	1.49
19	A_u	53	49	5.73
20	B_g	3361	3110	0.00
21	B_g	3342	3092	0.00
22	B_g	1374	1272	0.00
23	B_g	1302	1204	0.00
24	B_g	1094	1012	0.00
25	B_g	801	741	0.00
26	B_g	131	121	0.00
27	B_u	3254	3011	2.99
28	B_u	3237	2995	2.38
29	B_u	1629	1507	3.46
30	B_u	1582	1463	0.42
31	B_u	1406	1301	25.66
32	B_u	1282	1186	23.81
33	B_u	1046	968	16.60
34	B_u	789	730	41.76
35	B_u	405	374	11.39
36	B_u	102	94	5.13

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.413	-3.513	0.000
Cl2	0.413	3.513	0.000
C3	-0.552	1.910	0.000
C4	0.552	-1.910	0.000
C5	0.413	0.673	0.000
C6	-0.413	-0.673	0.000
H7	-1.195	1.927	0.909
H8	-1.195	1.927	-0.909
H9	1.195	-1.927	-0.909
H10	1.195	-1.927	0.909
H11	1.065	0.717	-0.900
H12	-1.065	-0.717	-0.900
H13	-1.065	-0.717	0.900
H14	1.065	0.717	0.900

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0751	5.4246	1.8719	4.2674	2.8400	5.5709	5.5709	2.4349	2.4349	4.5702	3.0091	3.0091	4.5702
Cl2	7.0751		1.8719	5.4246	2.8400	4.2674	2.4349	2.4349	5.5709	5.5709	3.0091	4.5702	4.5702	3.0091
C3	5.4246	1.8719		3.9755	1.5686	2.5866	1.1136	1.1136	4.3125	4.3125	2.2015	2.8231	2.8231	2.2015
C4	1.8719	5.4246	3.9755		2.5866	1.5686	4.3125	4.3125	1.1136	1.1136	2.8231	2.2015	2.2015	2.8231
C5	4.2674	2.8400	1.5686	2.5866		1.5801	2.2325	2.2325	2.8634	2.8634	1.1116	2.2195	2.2195	1.1116
C6	2.8400	4.2674	2.5866	1.5686	1.5801		2.8634	2.8634	2.2325	2.2325	2.2195	1.1116	1.1116	2.2195
H7	5.5709	2.4349	1.1136	4.3125	2.2325	2.8634		1.8186	4.8857	4.5346	3.1372	3.2061	2.6470	2.5631
H8	5.5709	2.4349	1.1136	4.3125	2.2325	2.8634	1.8186		4.5346	4.8857	2.5631	2.6470	3.2061	3.1372
H9	2.4349	5.5709	4.3125	1.1136	2.8634	2.2325	4.8857	4.5346		1.8186	2.6470	2.5631	3.1372	3.2061
H10	2.4349	5.5709	4.3125	1.1136	2.8634	2.2325	4.5346	4.8857	1.8186		3.2061	3.1372	2.5631	2.6470
H11	4.5702	3.0091	2.2015	2.8231	1.1116	2.2195	3.1372	2.5631	2.6470	3.2061		2.5669	3.1348	1.7995
H12	3.0091	4.5702	2.8231	2.2015	2.2195	1.1116	3.2061	2.6470	2.5631	3.1372	2.5669		1.7995	3.1348
H13	3.0091	4.5702	2.8231	2.2015	2.2195	1.1116	2.6470	3.2061	3.1372	2.5631	3.1348	1.7995		2.5669
H14	4.5702	3.0091	2.2015	2.8231	1.1116	2.2195	2.5631	3.1372	3.2061	2.6470	1.7995	3.1348	2.5669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.967	Cl1	C4	H9	106.508
Cl1	C4	H10	106.508	Cl2	C3	C5	110.967
Cl2	C3	H7	106.508	Cl2	C3	H8	106.508
C3	C5	C6	110.467	C3	C5	H11	109.260
C3	C5	H14	109.260	C4	C6	C5	110.467
C4	C6	H12	109.260	C4	C6	H13	109.260
C5	C3	H7	111.561	C5	C3	H8	111.561
C5	C6	H12	109.869	C5	C6	H13	109.869
C6	C4	H9	111.561	C6	C4	H10	111.561
C6	C5	H11	109.869	C6	C5	H14	109.869
H7	C3	H8	109.488	H9	C4	H10	109.488
H11	C5	H14	108.072	H12	C6	H13	108.072

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)

using model chemistry: BLYP/STO-3G

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	Cl	-0.160
2	Cl	-0.160
3	C	-0.095
4	C	-0.095
5	C	-0.125
6	C	-0.125
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.086
12	H	0.086
13	H	0.086
14	H	0.086

	x	y	z
x	3.948	1.403	0.000
y	1.403	7.879	0.000
z	0.000	0.000	3.217

<r²>	547.728
(<r²>)^1/2	23.404

All results from a given calculation for C4H8Cl2 (1,4-Dichlorobutane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)