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	hartrees
Energy at 0K	-1077.437616
Energy at 298.15K	-1077.446340
Nuclear repulsion energy	316.481611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3043	3020	0.00
2	A_g	2977	2954	0.00
3	A_g	1504	1492	0.00
4	A_g	1490	1478	0.00
5	A_g	1364	1354	0.00
6	A_g	1266	1256	0.00
7	A_g	1056	1048	0.00
8	A_g	977	969	0.00
9	A_g	653	648	0.00
10	A_g	314	312	0.00
11	A_g	202	201	0.00
12	A_u	3116	3093	31.43
13	A_u	3035	3012	26.62
14	A_u	1306	1296	1.87
15	A_u	1095	1086	1.29
16	A_u	894	887	1.29
17	A_u	757	751	6.15
18	A_u	101	100	1.85
19	A_u	52	51	6.70
20	B_g	3114	3091	0.00
21	B_g	3012	2990	0.00
22	B_g	1318	1308	0.00
23	B_g	1243	1233	0.00
24	B_g	1036	1028	0.00
25	B_g	785	779	0.00
26	B_g	138	137	0.00
27	B_u	3044	3020	36.43
28	B_u	2986	2963	24.87
29	B_u	1520	1509	7.71
30	B_u	1487	1476	1.12
31	B_u	1334	1324	56.84
32	B_u	1232	1222	26.66
33	B_u	1005	998	34.32
34	B_u	636	631	82.75
35	B_u	381	378	33.25
36	B_u	96	95	6.50

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.427	-3.249	0.000
Cl2	-1.427	3.249	0.000
C3	-1.433	1.323	0.000
C4	1.433	-1.323	0.000
C5	0.000	0.782	0.000
C6	0.000	-0.782	0.000
H7	-1.997	1.051	0.902
H8	-1.997	1.051	-0.902
H9	1.997	-1.051	-0.902
H10	1.997	-1.051	0.902
H11	0.536	1.159	-0.889
H12	-0.536	-1.159	-0.889
H13	-0.536	-1.159	0.889
H14	0.536	1.159	0.889

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0976	5.3933	1.9258	4.2760	2.8506	5.5702	5.5702	2.4431	2.4431	4.5844	3.0019	3.0019	4.5844
Cl2	7.0976		1.9258	5.3933	2.8506	4.2760	2.4431	2.4431	5.5702	5.5702	3.0019	4.5844	4.5844	3.0019
C3	5.3933	1.9258		3.9007	1.5317	2.5463	1.0977	1.0977	4.2674	4.2674	2.1660	2.7850	2.7850	2.1660
C4	1.9258	5.3933	3.9007		2.5463	1.5317	4.2674	4.2674	1.0977	1.0977	2.7850	2.1660	2.1660	2.7850
C5	4.2760	2.8506	1.5317	2.5463		1.5632	2.2072	2.2072	2.8562	2.8562	1.1042	2.2006	2.2006	1.1042
C6	2.8506	4.2760	2.5463	1.5317	1.5632		2.8562	2.8562	2.2072	2.2072	2.2006	1.1042	1.1042	2.2006
H7	5.5702	2.4431	1.0977	4.2674	2.2072	2.8562		1.8032	4.8595	4.5126	3.1031	3.1974	2.6492	2.5346
H8	5.5702	2.4431	1.0977	4.2674	2.2072	2.8562	1.8032		4.5126	4.8595	2.5346	2.6492	3.1974	3.1031
H9	2.4431	5.5702	4.2674	1.0977	2.8562	2.2072	4.8595	4.5126		1.8032	2.6492	2.5346	3.1031	3.1974
H10	2.4431	5.5702	4.2674	1.0977	2.8562	2.2072	4.5126	4.8595	1.8032		3.1974	3.1031	2.5346	2.6492
H11	4.5844	3.0019	2.1660	2.7850	1.1042	2.2006	3.1031	2.5346	2.6492	3.1974		2.5536	3.1112	1.7773
H12	3.0019	4.5844	2.7850	2.1660	2.2006	1.1042	3.1974	2.6492	2.5346	3.1031	2.5536		1.7773	3.1112
H13	3.0019	4.5844	2.7850	2.1660	2.2006	1.1042	2.6492	3.1974	3.1031	2.5346	3.1112	1.7773		2.5536
H14	4.5844	3.0019	2.1660	2.7850	1.1042	2.2006	2.5346	3.1031	3.1974	2.6492	1.7773	3.1112	2.5536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.553	Cl1	C4	H9	104.452
Cl1	C4	H10	104.452	Cl2	C3	C5	110.553
Cl2	C3	H7	104.452	Cl2	C3	H8	104.452
C3	C5	C6	110.716	C3	C5	H11	109.446
C3	C5	H14	109.446	C4	C6	C5	110.716
C4	C6	H12	109.446	C4	C6	H13	109.446
C5	C3	H7	113.123	C5	C3	H8	113.123
C5	C6	H12	109.986	C5	C6	H13	109.986
C6	C4	H9	113.123	C6	C4	H10	113.123
C6	C5	H11	109.986	C6	C5	H14	109.986
H7	C3	H8	110.435	H9	C4	H10	110.435
H11	C5	H14	107.189	H12	C6	H13	107.189

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

using model chemistry: BLYP/6-31G

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	-0.078
2	Cl	-0.078
3	C	-0.369
4	C	-0.369
5	C	-0.201
6	C	-0.201
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.180
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144

<r²>	550.905
(<r²>)^1/2	23.471

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

using model chemistry: BLYP/6-31G

States and conformations

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