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	hartrees
Energy at 0K	-1075.221674
Energy at 298.15K	-1075.231005
HF Energy	-1075.221674
Nuclear repulsion energy	327.953761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	2930	0.00
2	A_g	3173	2876	0.00
3	A_g	1618	1466	0.00
4	A_g	1615	1464	0.00
5	A_g	1536	1392	0.00
6	A_g	1415	1283	0.00
7	A_g	1152	1044	0.00
8	A_g	1100	997	0.00
9	A_g	810	734	0.00
10	A_g	356	323	0.00
11	A_g	237	215	0.00
12	A_u	3291	2983	33.09
13	A_u	3221	2920	30.92
14	A_u	1430	1296	0.77
15	A_u	1225	1111	0.96
16	A_u	972	881	0.39
17	A_u	795	721	2.72
18	A_u	113	103	1.23
19	A_u	64	58	6.03
20	B_g	3289	2981	0.00
21	B_g	3199	2900	0.00
22	B_g	1438	1303	0.00
23	B_g	1368	1240	0.00
24	B_g	1171	1061	0.00
25	B_g	837	759	0.00
26	B_g	161	146	0.00
27	B_u	3234	2931	55.03
28	B_u	3179	2881	28.08
29	B_u	1631	1478	7.76
30	B_u	1614	1463	1.56
31	B_u	1480	1342	64.89
32	B_u	1347	1221	19.77
33	B_u	1094	992	13.97
34	B_u	785	711	110.37
35	B_u	448	406	16.52
36	B_u	111	100	5.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.395	-3.398	0.000
Cl2	0.395	3.398	0.000
C3	-0.526	1.861	0.000
C4	0.526	-1.861	0.000
C5	0.395	0.655	0.000
C6	-0.395	-0.655	0.000
H7	-1.153	1.884	0.876
H8	-1.153	1.884	-0.876
H9	1.153	-1.884	-0.876
H10	1.153	-1.884	0.876
H11	1.038	0.703	-0.870
H12	-1.038	-0.703	-0.870
H13	-1.038	-0.703	0.870
H14	1.038	0.703	0.870

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8416	5.2604	1.7921	4.1295	2.7425	5.4070	5.4070	2.3358	2.3358	4.4301	2.9044	2.9044	4.4301
Cl2	6.8416		1.7921	5.2604	2.7425	4.1295	2.3358	2.3358	5.4070	5.4070	2.9044	4.4301	4.4301	2.9044
C3	5.2604	1.7921		3.8678	1.5172	2.5197	1.0772	1.0772	4.1961	4.1961	2.1324	2.7552	2.7552	2.1324
C4	1.7921	5.2604	3.8678		2.5197	1.5172	4.1961	4.1961	1.0772	1.0772	2.7552	2.1324	2.1324	2.7552
C5	4.1295	2.7425	1.5172	2.5197		1.5303	2.1612	2.1612	2.7907	2.7907	1.0833	2.1577	2.1577	1.0833
C6	2.7425	4.1295	2.5197	1.5172	1.5303		2.7907	2.7907	2.1612	2.1612	2.1577	1.0833	1.0833	2.1577
H7	5.4070	2.3358	1.0772	4.1961	2.1612	2.7907		1.7522	4.7514	4.4165	3.0405	3.1227	2.5887	2.4890
H8	5.4070	2.3358	1.0772	4.1961	2.1612	2.7907	1.7522		4.4165	4.7514	2.4890	2.5887	3.1227	3.0405
H9	2.3358	5.4070	4.1961	1.0772	2.7907	2.1612	4.7514	4.4165		1.7522	2.5887	2.4890	3.0405	3.1227
H10	2.3358	5.4070	4.1961	1.0772	2.7907	2.1612	4.4165	4.7514	1.7522		3.1227	3.0405	2.4890	2.5887
H11	4.4301	2.9044	2.1324	2.7552	1.0833	2.1577	3.0405	2.4890	2.5887	3.1227		2.5074	3.0523	1.7405
H12	2.9044	4.4301	2.7552	2.1324	2.1577	1.0833	3.1227	2.5887	2.4890	3.0405	2.5074		1.7405	3.0523
H13	2.9044	4.4301	2.7552	2.1324	2.1577	1.0833	2.5887	3.1227	3.0405	2.4890	3.0523	1.7405		2.5074
H14	4.4301	2.9044	2.1324	2.7552	1.0833	2.1577	2.4890	3.0405	3.1227	2.5887	1.7405	3.0523	2.5074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.671	Cl1	C4	H9	106.311
Cl1	C4	H10	106.311	Cl2	C3	C5	111.671
Cl2	C3	H7	106.311	Cl2	C3	H8	106.311
C3	C5	C6	111.543	C3	C5	H11	109.026
C3	C5	H14	109.026	C4	C6	C5	111.543
C4	C6	H12	109.026	C4	C6	H13	109.026
C5	C3	H7	111.702	C5	C3	H8	111.702
C5	C6	H12	110.114	C5	C6	H13	110.114
C6	C4	H9	111.702	C6	C4	H10	111.702
C6	C5	H11	110.114	C6	C5	H14	110.114
H7	C3	H8	108.849	H9	C4	H10	108.849
H11	C5	H14	106.896	H12	C6	H13	106.896

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

using model chemistry: HF/Def2TZVPP

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	-0.194
2	Cl	-0.194
3	C	0.019
4	C	0.019
5	C	-0.084
6	C	-0.084
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.052
12	H	0.052
13	H	0.052
14	H	0.052

	x	y	z
x	9.103	1.252	0.000
y	1.252	13.921	0.000
z	0.000	0.000	8.129

<r²>	516.010
(<r²>)^1/2	22.716

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

using model chemistry: HF/Def2TZVPP

States and conformations

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