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	hartrees
Energy at 0K	-1077.700756
Energy at 298.15K	-1077.709826
HF Energy	-1077.700756
Nuclear repulsion energy	327.487177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	2964	0.00
2	A_g	3056	2923	0.00
3	A_g	1490	1425	0.00
4	A_g	1488	1423	0.00
5	A_g	1414	1353	0.00
6	A_g	1314	1257	0.00
7	A_g	1098	1050	0.00
8	A_g	1052	1006	0.00
9	A_g	782	748	0.00
10	A_g	338	324	0.00
11	A_g	226	216	0.00
12	A_u	3160	3022	18.62
13	A_u	3111	2976	18.13
14	A_u	1333	1275	0.70
15	A_u	1147	1097	0.82
16	A_u	906	867	0.47
17	A_u	735	703	4.20
18	A_u	101	97	0.14
19	A_u	57	55	6.25
20	B_g	3158	3021	0.00
21	B_g	3092	2957	0.00
22	B_g	1342	1283	0.00
23	B_g	1273	1218	0.00
24	B_g	1082	1035	0.00
25	B_g	773	739	0.00
26	B_g	149	142	0.00
27	B_u	3099	2965	38.53
28	B_u	3063	2930	19.45
29	B_u	1504	1439	10.69
30	B_u	1485	1421	1.76
31	B_u	1370	1310	53.63
32	B_u	1254	1200	8.15
33	B_u	1050	1004	17.96
34	B_u	759	726	71.94
35	B_u	427	409	12.70
36	B_u	107	102	4.76

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.399	-3.398	0.000
Cl2	0.399	3.398	0.000
C3	-0.523	1.855	0.000
C4	0.523	-1.855	0.000
C5	0.399	0.652	0.000
C6	-0.399	-0.652	0.000
H7	-1.155	1.873	0.884
H8	-1.155	1.873	-0.884
H9	1.155	-1.873	-0.884
H10	1.155	-1.873	0.884
H11	1.046	0.696	-0.878
H12	-1.046	-0.696	-0.878
H13	-1.046	-0.696	0.878
H14	1.046	0.696	0.878

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8423	5.2544	1.7972	4.1277	2.7457	5.3975	5.3975	2.3501	2.3501	4.4293	2.9135	2.9135	4.4293
Cl2	6.8423		1.7972	5.2544	2.7457	4.1277	2.3501	2.3501	5.3975	5.3975	2.9135	4.4293	4.4293	2.9135
C3	5.2544	1.7972		3.8549	1.5156	2.5103	1.0871	1.0871	4.1828	4.1828	2.1393	2.7481	2.7481	2.1393
C4	1.7972	5.2544	3.8549		2.5103	1.5156	4.1828	4.1828	1.0871	1.0871	2.7481	2.1393	2.1393	2.7481
C5	4.1277	2.7457	1.5156	2.5103		1.5286	2.1648	2.1648	2.7801	2.7801	1.0915	2.1623	2.1623	1.0915
C6	2.7457	4.1277	2.5103	1.5156	1.5286		2.7801	2.7801	2.1648	2.1648	2.1623	1.0915	1.0915	2.1623
H7	5.3975	2.3501	1.0871	4.1828	2.1648	2.7801		1.7687	4.7428	4.4007	3.0554	3.1169	2.5711	2.4962
H8	5.3975	2.3501	1.0871	4.1828	2.1648	2.7801	1.7687		4.4007	4.7428	2.4962	2.5711	3.1169	3.0554
H9	2.3501	5.3975	4.1828	1.0871	2.7801	2.1648	4.7428	4.4007		1.7687	2.5711	2.4962	3.0554	3.1169
H10	2.3501	5.3975	4.1828	1.0871	2.7801	2.1648	4.4007	4.7428	1.7687		3.1169	3.0554	2.4962	2.5711
H11	4.4293	2.9135	2.1393	2.7481	1.0915	2.1623	3.0554	2.4962	2.5711	3.1169		2.5135	3.0656	1.7550
H12	2.9135	4.4293	2.7481	2.1393	2.1623	1.0915	3.1169	2.5711	2.4962	3.0554	2.5135		1.7550	3.0656
H13	2.9135	4.4293	2.7481	2.1393	2.1623	1.0915	2.5711	3.1169	3.0554	2.4962	3.0656	1.7550		2.5135
H14	4.4293	2.9135	2.1393	2.7481	1.0915	2.1623	2.4962	3.0554	3.1169	2.5711	1.7550	3.0656	2.5135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.672	Cl1	C4	H9	106.517
Cl1	C4	H10	106.517	Cl2	C3	C5	111.672
Cl2	C3	H7	106.517	Cl2	C3	H8	106.517
C3	C5	C6	111.097	C3	C5	H11	109.203
C3	C5	H14	109.203	C4	C6	C5	111.097
C4	C6	H12	109.203	C4	C6	H13	109.203
C5	C3	H7	111.499	C5	C3	H8	111.499
C5	C6	H12	110.115	C5	C6	H13	110.115
C6	C4	H9	111.499	C6	C4	H10	111.499
C6	C5	H11	110.115	C6	C5	H14	110.115
H7	C3	H8	108.878	H9	C4	H10	108.878
H11	C5	H14	107.012	H12	C6	H13	107.012

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.351
2	Cl	-0.351
3	C	-0.332
4	C	-0.332
5	C	-0.313
6	C	-0.313
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218
11	H	0.280
12	H	0.280
13	H	0.280
14	H	0.280

	x	y	z
x	10.605	1.026	0.000
y	1.026	15.724	0.000
z	0.000	0.000	9.642

<r²>	515.891
(<r²>)^1/2	22.713

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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