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	hartrees
Energy at 0K	-1070.078931
Energy at 298.15K	-1070.088237
Nuclear repulsion energy	325.689429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3277	2958	0.00
2	A_g	3222	2908	0.00
3	A_g	1655	1494	0.00
4	A_g	1650	1489	0.00
5	A_g	1523	1374	0.00
6	A_g	1443	1302	0.00
7	A_g	1119	1010	0.00
8	A_g	1070	966	0.00
9	A_g	770	695	0.00
10	A_g	358	323	0.00
11	A_g	236	213	0.00
12	A_u	3341	3016	15.26
13	A_u	3277	2958	15.64
14	A_u	1467	1324	1.76
15	A_u	1267	1143	0.93
16	A_u	992	895	1.09
17	A_u	812	732	6.73
18	A_u	117	106	1.65
19	A_u	63	57	6.68
20	B_g	3339	3014	0.00
21	B_g	3255	2938	0.00
22	B_g	1473	1330	0.00
23	B_g	1395	1259	0.00
24	B_g	1185	1070	0.00
25	B_g	856	772	0.00
26	B_g	159	144	0.00
27	B_u	3278	2959	32.67
28	B_u	3229	2914	15.97
29	B_u	1666	1504	15.66
30	B_u	1646	1486	5.76
31	B_u	1496	1350	65.62
32	B_u	1394	1258	10.79
33	B_u	1051	949	16.12
34	B_u	749	676	109.35
35	B_u	449	405	24.05
36	B_u	112	101	5.85

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.446	-3.119	0.000
Cl2	-1.446	3.119	0.000
C3	-1.434	1.304	0.000
C4	1.434	-1.304	0.000
C5	0.000	0.772	0.000
C6	0.000	-0.772	0.000
H7	-1.971	0.996	0.882
H8	-1.971	0.996	-0.882
H9	1.971	-0.996	-0.882
H10	1.971	-0.996	0.882
H11	0.517	1.144	-0.876
H12	-0.517	-1.144	-0.876
H13	-0.517	-1.144	0.876
H14	0.517	1.144	0.876

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8764	5.2786	1.8150	4.1510	2.7573	5.4213	5.4213	2.3581	2.3581	4.4503	2.9196	2.9196	4.4503
Cl2	6.8764		1.8150	5.2786	2.7573	4.1510	2.3581	2.3581	5.4213	5.4213	2.9196	4.4503	4.4503	2.9196
C3	5.2786	1.8150		3.8770	1.5297	2.5231	1.0774	1.0774	4.2028	4.2028	2.1448	2.7572	2.7572	2.1448
C4	1.8150	5.2786	3.8770		2.5231	1.5297	4.2028	4.2028	1.0774	1.0774	2.7572	2.1448	2.1448	2.7572
C5	4.1510	2.7573	1.5297	2.5231		1.5433	2.1708	2.1708	2.7906	2.7906	1.0834	2.1689	2.1689	1.0834
C6	2.7573	4.1510	2.5231	1.5297	1.5433		2.7906	2.7906	2.1708	2.1708	2.1689	1.0834	1.0834	2.1689
H7	5.4213	2.3581	1.0774	4.2028	2.1708	2.7906		1.7634	4.7559	4.4169	3.0500	3.1279	2.5872	2.4924
H8	5.4213	2.3581	1.0774	4.2028	2.1708	2.7906	1.7634		4.4169	4.7559	2.4924	2.5872	3.1279	3.0500
H9	2.3581	5.4213	4.2028	1.0774	2.7906	2.1708	4.7559	4.4169		1.7634	2.5872	2.4924	3.0500	3.1279
H10	2.3581	5.4213	4.2028	1.0774	2.7906	2.1708	4.4169	4.7559	1.7634		3.1279	3.0500	2.4924	2.5872
H11	4.4503	2.9196	2.1448	2.7572	1.0834	2.1689	3.0500	2.4924	2.5872	3.1279		2.5104	3.0617	1.7526
H12	2.9196	4.4503	2.7572	2.1448	2.1689	1.0834	3.1279	2.5872	2.4924	3.0500	2.5104		1.7526	3.0617
H13	2.9196	4.4503	2.7572	2.1448	2.1689	1.0834	2.5872	3.1279	3.0500	2.4924	3.0617	1.7526		2.5104
H14	4.4503	2.9196	2.1448	2.7572	1.0834	2.1689	2.4924	3.0500	3.1279	2.5872	1.7526	3.0617	2.5104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.759	Cl1	C4	H9	106.425
Cl1	C4	H10	106.425	Cl2	C3	C5	110.759
Cl2	C3	H7	106.425	Cl2	C3	H8	106.425
C3	C5	C6	110.381	C3	C5	H11	109.132
C3	C5	H14	109.132	C4	C6	C5	110.381
C4	C6	H12	109.132	C4	C6	H13	109.132
C5	C3	H7	111.569	C5	C3	H8	111.569
C5	C6	H12	110.088	C5	C6	H13	110.088
C6	C4	H9	111.569	C6	C4	H10	111.569
C6	C5	H11	110.088	C6	C5	H14	110.088
H7	C3	H8	109.844	H9	C4	H10	109.844
H11	C5	H14	107.972	H12	C6	H13	107.972

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

using model chemistry: HF/3-21G*

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	CHELPG
1	Cl	-0.096	-0.214
2	Cl	-0.096	-0.214
3	C	-0.475	-0.135
4	C	-0.475	-0.135
5	C	-0.434	0.068
6	C	-0.434	0.068
7	H	0.263	0.122
8	H	0.263	0.122
9	H	0.263	0.122
10	H	0.263	0.122
11	H	0.239	0.018
12	H	0.239	0.018
13	H	0.239	0.018
14	H	0.239	0.018

	x	y	z
x	7.217	-1.424	0.000
y	-1.424	12.221	0.000
z	0.000	0.000	6.456

<r²>	522.630
(<r²>)^1/2	22.861

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

using model chemistry: HF/3-21G*

States and conformations

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