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	hartrees
Energy at 0K	-1075.131327
Energy at 298.15K	-1075.140650
Nuclear repulsion energy	327.421217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	2933	0.00
2	A_g	3182	2882	0.00
3	A_g	1615	1462	0.00
4	A_g	1612	1460	0.00
5	A_g	1535	1390	0.00
6	A_g	1412	1279	0.00
7	A_g	1151	1042	0.00
8	A_g	1099	995	0.00
9	A_g	813	736	0.00
10	A_g	355	322	0.00
11	A_g	237	215	0.00
12	A_u	3304	2992	29.74
13	A_u	3235	2930	27.64
14	A_u	1427	1292	1.22
15	A_u	1221	1106	0.81
16	A_u	968	877	0.42
17	A_u	791	716	2.79
18	A_u	115	104	1.28
19	A_u	64	58	6.25
20	B_g	3301	2989	0.00
21	B_g	3214	2911	0.00
22	B_g	1435	1299	0.00
23	B_g	1365	1236	0.00
24	B_g	1169	1059	0.00
25	B_g	833	755	0.00
26	B_g	162	147	0.00
27	B_u	3240	2934	49.68
28	B_u	3187	2886	26.20
29	B_u	1628	1474	5.04
30	B_u	1611	1459	1.23
31	B_u	1478	1339	69.56
32	B_u	1341	1214	22.13
33	B_u	1094	991	13.99
34	B_u	787	712	113.81
35	B_u	448	405	16.87
36	B_u	110	100	5.49

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.424	-3.110	0.000
Cl2	-1.424	3.110	0.000
C3	-1.417	1.315	0.000
C4	1.417	-1.315	0.000
C5	0.000	0.766	0.000
C6	0.000	-0.766	0.000
H7	-1.965	1.010	0.880
H8	-1.965	1.010	-0.880
H9	1.965	-1.010	-0.880
H10	1.965	-1.010	0.880
H11	0.525	1.142	-0.873
H12	-0.525	-1.142	-0.873
H13	-0.525	-1.142	0.873
H14	0.525	1.142	0.873

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8407	5.2589	1.7945	4.1296	2.7420	5.4065	5.4065	2.3402	2.3402	4.4323	2.9045	2.9045	4.4323
Cl2	6.8407		1.7945	5.2589	2.7420	4.1296	2.3402	2.3402	5.4065	5.4065	2.9045	4.4323	4.4323	2.9045
C3	5.2589	1.7945		3.8676	1.5200	2.5186	1.0802	1.0802	4.1978	4.1978	2.1372	2.7560	2.7560	2.1372
C4	1.7945	5.2589	3.8676		2.5186	1.5200	4.1978	4.1978	1.0802	1.0802	2.7560	2.1372	2.1372	2.7560
C5	4.1296	2.7420	1.5200	2.5186		1.5330	2.1666	2.1666	2.7912	2.7912	1.0860	2.1633	2.1633	1.0860
C6	2.7420	4.1296	2.5186	1.5200	1.5330		2.7912	2.7912	2.1666	2.1666	2.1633	1.0860	1.0860	2.1633
H7	5.4065	2.3402	1.0802	4.1978	2.1666	2.7912		1.7593	4.7560	4.4186	3.0483	3.1264	2.5888	2.4939
H8	5.4065	2.3402	1.0802	4.1978	2.1666	2.7912	1.7593		4.4186	4.7560	2.4939	2.5888	3.1264	3.0483
H9	2.3402	5.4065	4.1978	1.0802	2.7912	2.1666	4.7560	4.4186		1.7593	2.5888	2.4939	3.0483	3.1264
H10	2.3402	5.4065	4.1978	1.0802	2.7912	2.1666	4.4186	4.7560	1.7593		3.1264	3.0483	2.4939	2.5888
H11	4.4323	2.9045	2.1372	2.7560	1.0860	2.1633	3.0483	2.4939	2.5888	3.1264		2.5136	3.0608	1.7465
H12	2.9045	4.4323	2.7560	2.1372	2.1633	1.0860	3.1264	2.5888	2.4939	3.0483	2.5136		1.7465	3.0608
H13	2.9045	4.4323	2.7560	2.1372	2.1633	1.0860	2.5888	3.1264	3.0483	2.4939	3.0608	1.7465		2.5136
H14	4.4323	2.9045	2.1372	2.7560	1.0860	2.1633	2.4939	3.0483	3.1264	2.5888	1.7465	3.0608	2.5136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.370	Cl1	C4	H9	106.322
Cl1	C4	H10	106.322	Cl2	C3	C5	111.370
Cl2	C3	H7	106.322	Cl2	C3	H8	106.322
C3	C5	C6	111.169	C3	C5	H11	109.052
C3	C5	H14	109.052	C4	C6	C5	111.169
C4	C6	H12	109.052	C4	C6	H13	109.052
C5	C3	H7	111.747	C5	C3	H8	111.747
C5	C6	H12	110.211	C5	C6	H13	110.211
C6	C4	H9	111.747	C6	C4	H10	111.747
C6	C5	H11	110.211	C6	C5	H14	110.211
H7	C3	H8	109.042	H9	C4	H10	109.042
H11	C5	H14	107.043	H12	C6	H13	107.043

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

using model chemistry: HF/6-31G(2df,p)

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	-0.187
2	Cl	-0.187
3	C	-0.219
4	C	-0.219
5	C	-0.247
6	C	-0.247
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.177
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.149

	x	y	z
x	8.527	-1.482	0.000
y	-1.482	12.882	0.000
z	0.000	0.000	7.619

<r²>	517.377
(<r²>)^1/2	22.746

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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