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	hartrees
Energy at 0K	-1077.697952
Energy at 298.15K	-1077.707030
HF Energy	-1077.697952
Nuclear repulsion energy	327.486363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3099	2962	0.00
2	A_g	3057	2922	0.00
3	A_g	1491	1425	0.00
4	A_g	1489	1423	0.00
5	A_g	1415	1352	0.00
6	A_g	1315	1257	0.00
7	A_g	1098	1050	0.00
8	A_g	1052	1006	0.00
9	A_g	783	749	0.00
10	A_g	338	323	0.00
11	A_g	226	216	0.00
12	A_u	3160	3021	23.26
13	A_u	3112	2975	18.13
14	A_u	1332	1274	1.14
15	A_u	1147	1096	1.06
16	A_u	907	867	0.48
17	A_u	739	706	4.56
18	A_u	103	99	0.21
19	A_u	58	55	6.18
20	B_g	3158	3019	0.00
21	B_g	3093	2957	0.00
22	B_g	1341	1282	0.00
23	B_g	1274	1218	0.00
24	B_g	1082	1035	0.00
25	B_g	775	741	0.00
26	B_g	150	143	0.00
27	B_u	3100	2963	41.54
28	B_u	3064	2929	20.31
29	B_u	1505	1439	10.40
30	B_u	1486	1421	1.81
31	B_u	1370	1310	53.72
32	B_u	1254	1199	7.73
33	B_u	1050	1004	17.48
34	B_u	760	726	70.48
35	B_u	427	408	12.47
36	B_u	106	102	4.73

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.398	0.000
Cl2	0.398	3.398	0.000
C3	-0.523	1.855	0.000
C4	0.523	-1.855	0.000
C5	0.398	0.652	0.000
C6	-0.398	-0.652	0.000
H7	-1.156	1.872	0.884
H8	-1.156	1.872	-0.884
H9	1.156	-1.872	-0.884
H10	1.156	-1.872	0.884
H11	1.046	0.696	-0.877
H12	-1.046	-0.696	-0.877
H13	-1.046	-0.696	0.877
H14	1.046	0.696	0.877

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8428	5.2551	1.7971	4.1281	2.7458	5.3975	5.3975	2.3505	2.3505	4.4298	2.9135	2.9135	4.4298
Cl2	6.8428		1.7971	5.2551	2.7458	4.1281	2.3505	2.3505	5.3975	5.3975	2.9135	4.4298	4.4298	2.9135
C3	5.2551	1.7971		3.8557	1.5157	2.5109	1.0872	1.0872	4.1830	4.1830	2.1394	2.7488	2.7488	2.1394
C4	1.7971	5.2551	3.8557		2.5109	1.5157	4.1830	4.1830	1.0872	1.0872	2.7488	2.1394	2.1394	2.7488
C5	4.1281	2.7458	1.5157	2.5109		1.5287	2.1647	2.1647	2.7801	2.7801	1.0916	2.1625	2.1625	1.0916
C6	2.7458	4.1281	2.5109	1.5157	1.5287		2.7801	2.7801	2.1647	2.1647	2.1625	1.0916	1.0916	2.1625
H7	5.3975	2.3505	1.0872	4.1830	2.1647	2.7801		1.7684	4.7427	4.4006	3.0553	3.1168	2.5712	2.4963
H8	5.3975	2.3505	1.0872	4.1830	2.1647	2.7801	1.7684		4.4006	4.7427	2.4963	2.5712	3.1168	3.0553
H9	2.3505	5.3975	4.1830	1.0872	2.7801	2.1647	4.7427	4.4006		1.7684	2.5712	2.4963	3.0553	3.1168
H10	2.3505	5.3975	4.1830	1.0872	2.7801	2.1647	4.4006	4.7427	1.7684		3.1168	3.0553	2.4963	2.5712
H11	4.4298	2.9135	2.1394	2.7488	1.0916	2.1625	3.0553	2.4963	2.5712	3.1168		2.5139	3.0657	1.7548
H12	2.9135	4.4298	2.7488	2.1394	2.1625	1.0916	3.1168	2.5712	2.4963	3.0553	2.5139		1.7548	3.0657
H13	2.9135	4.4298	2.7488	2.1394	2.1625	1.0916	2.5712	3.1168	3.0553	2.4963	3.0657	1.7548		2.5139
H14	4.4298	2.9135	2.1394	2.7488	1.0916	2.1625	2.4963	3.0553	3.1168	2.5712	1.7548	3.0657	2.5139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.684	Cl1	C4	H9	106.557
Cl1	C4	H10	106.557	Cl2	C3	C5	111.684
Cl2	C3	H7	106.557	Cl2	C3	H8	106.557
C3	C5	C6	111.124	C3	C5	H11	109.197
C3	C5	H14	109.197	C4	C6	C5	111.124
C4	C6	H12	109.197	C4	C6	H13	109.197
C5	C3	H7	111.474	C5	C3	H8	111.474
C5	C6	H12	110.117	C5	C6	H13	110.117
C6	C4	H9	111.474	C6	C4	H10	111.474
C6	C5	H11	110.117	C6	C5	H14	110.117
H7	C3	H8	108.841	H9	C4	H10	108.841
H11	C5	H14	106.989	H12	C6	H13	106.989

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

using model chemistry: wB97X-D/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	-0.169
2	Cl	-0.169
3	C	-0.102
4	C	-0.102
5	C	-0.184
6	C	-0.184
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109

	x	y	z
x	9.344	1.261	0.000
y	1.261	14.586	0.000
z	0.000	0.000	8.158

<r²>	515.778
(<r²>)^1/2	22.711

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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