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	hartrees
Energy at 0K	-1077.123170
Energy at 298.15K	-1077.132248
HF Energy	-1077.123170
Nuclear repulsion energy	327.319220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	2965	0.00
2	A_g	3076	2923	0.00
3	A_g	1518	1442	0.00
4	A_g	1516	1441	0.00
5	A_g	1422	1351	0.00
6	A_g	1324	1258	0.00
7	A_g	1111	1056	0.00
8	A_g	1065	1012	0.00
9	A_g	789	750	0.00
10	A_g	334	317	0.00
11	A_g	227	215	0.00
12	A_u	3184	3026	25.13
13	A_u	3135	2979	16.02
14	A_u	1339	1272	2.16
15	A_u	1156	1098	1.82
16	A_u	914	869	1.07
17	A_u	755	718	5.69
18	A_u	112	107	1.16
19	A_u	62	59	5.42
20	B_g	3182	3024	0.00
21	B_g	3116	2961	0.00
22	B_g	1344	1277	0.00
23	B_g	1282	1218	0.00
24	B_g	1099	1044	0.00
25	B_g	790	751	0.00
26	B_g	157	149	0.00
27	B_u	3121	2966	41.80
28	B_u	3084	2930	17.61
29	B_u	1532	1456	8.60
30	B_u	1513	1438	1.05
31	B_u	1380	1311	71.36
32	B_u	1255	1193	6.57
33	B_u	1065	1012	18.65
34	B_u	764	726	78.35
35	B_u	425	404	14.39
36	B_u	104	99	5.02

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.400	-3.394	0.000
Cl2	0.400	3.394	0.000
C3	-0.522	1.856	0.000
C4	0.522	-1.856	0.000
C5	0.400	0.652	0.000
C6	-0.400	-0.652	0.000
H7	-1.160	1.872	0.887
H8	-1.160	1.872	-0.887
H9	1.160	-1.872	-0.887
H10	1.160	-1.872	0.887
H11	1.052	0.698	-0.881
H12	-1.052	-0.698	-0.881
H13	-1.052	-0.698	0.881
H14	1.052	0.698	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8353	5.2518	1.7931	4.1242	2.7423	5.3939	5.3939	2.3534	2.3534	4.4303	2.9106	2.9106	4.4303
Cl2	6.8353		1.7931	5.2518	2.7423	4.1242	2.3534	2.3534	5.3939	5.3939	2.9106	4.4303	4.4303	2.9106
C3	5.2518	1.7931		3.8564	1.5166	2.5110	1.0929	1.0929	4.1850	4.1850	2.1436	2.7531	2.7531	2.1436
C4	1.7931	5.2518	3.8564		2.5110	1.5166	4.1850	4.1850	1.0929	1.0929	2.7531	2.1436	2.1436	2.7531
C5	4.1242	2.7423	1.5166	2.5110		1.5292	2.1698	2.1698	2.7809	2.7809	1.0970	2.1689	2.1689	1.0970
C6	2.7423	4.1242	2.5110	1.5166	1.5292		2.7809	2.7809	2.1698	2.1698	2.1689	1.0970	1.0970	2.1689
H7	5.3939	2.3534	1.0929	4.1850	2.1698	2.7809		1.7745	4.7482	4.4041	3.0654	3.1210	2.5718	2.5041
H8	5.3939	2.3534	1.0929	4.1850	2.1698	2.7809	1.7745		4.4041	4.7482	2.5041	2.5718	3.1210	3.0654
H9	2.3534	5.3939	4.1850	1.0929	2.7809	2.1698	4.7482	4.4041		1.7745	2.5718	2.5041	3.0654	3.1210
H10	2.3534	5.3939	4.1850	1.0929	2.7809	2.1698	4.4041	4.7482	1.7745		3.1210	3.0654	2.5041	2.5718
H11	4.4303	2.9106	2.1436	2.7531	1.0970	2.1689	3.0654	2.5041	2.5718	3.1210		2.5244	3.0784	1.7619
H12	2.9106	4.4303	2.7531	2.1436	2.1689	1.0970	3.1210	2.5718	2.5041	3.0654	2.5244		1.7619	3.0784
H13	2.9106	4.4303	2.7531	2.1436	2.1689	1.0970	2.5718	3.1210	3.0654	2.5041	3.0784	1.7619		2.5244
H14	4.4303	2.9106	2.1436	2.7531	1.0970	2.1689	2.5041	3.0654	3.1210	2.5718	1.7619	3.0784	2.5244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.630	Cl1	C4	H9	106.735
Cl1	C4	H10	106.735	Cl2	C3	C5	111.630
Cl2	C3	H7	106.735	Cl2	C3	H8	106.735
C3	C5	C6	111.056	C3	C5	H11	109.149
C3	C5	H14	109.149	C4	C6	C5	111.056
C4	C6	H12	109.149	C4	C6	H13	109.149
C5	C3	H7	111.473	C5	C3	H8	111.473
C5	C6	H12	110.270	C5	C6	H13	110.270
C6	C4	H9	111.473	C6	C4	H10	111.473
C6	C5	H11	110.270	C6	C5	H14	110.270
H7	C3	H8	108.549	H9	C4	H10	108.549
H11	C5	H14	106.844	H12	C6	H13	106.844

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

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	Cl	-0.065
2	Cl	-0.065
3	C	-0.441
4	C	-0.441
5	C	-0.328
6	C	-0.328
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223
11	H	0.194
12	H	0.194
13	H	0.194
14	H	0.194

	x	y	z
x	7.854	1.344	0.000
y	1.344	12.804	0.000
z	0.000	0.000	6.984

<r²>	515.908
(<r²>)^1/2	22.714

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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