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	hartrees
Energy at 0K	-1077.755078
Energy at 298.15K	-1077.764081
HF Energy	-1077.755078
Nuclear repulsion energy	324.897579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2980	0.00
2	A_g	3036	2931	0.00
3	A_g	1499	1447	0.00
4	A_g	1497	1446	0.00
5	A_g	1398	1349	0.00
6	A_g	1306	1261	0.00
7	A_g	1082	1045	0.00
8	A_g	1025	989	0.00
9	A_g	739	713	0.00
10	A_g	330	319	0.00
11	A_g	219	212	0.00
12	A_u	3146	3037	24.90
13	A_u	3086	2979	20.21
14	A_u	1325	1279	1.24
15	A_u	1131	1092	1.67
16	A_u	907	876	0.59
17	A_u	756	730	3.99
18	A_u	107	103	0.92
19	A_u	59	57	5.42
20	B_g	3144	3036	0.00
21	B_g	3066	2960	0.00
22	B_g	1334	1288	0.00
23	B_g	1264	1220	0.00
24	B_g	1076	1038	0.00
25	B_g	789	762	0.00
26	B_g	147	142	0.00
27	B_u	3088	2981	43.13
28	B_u	3044	2939	19.91
29	B_u	1517	1464	8.55
30	B_u	1494	1442	1.29
31	B_u	1360	1313	65.73
32	B_u	1251	1207	13.81
33	B_u	1028	993	20.85
34	B_u	718	693	83.58
35	B_u	414	399	17.40
36	B_u	103	99	5.13

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.404	-3.433	0.000
Cl2	0.404	3.433	0.000
C3	-0.513	1.882	0.000
C4	0.513	-1.882	0.000
C5	0.404	0.658	0.000
C6	-0.404	-0.658	0.000
H7	-1.149	1.884	0.883
H8	-1.149	1.884	-0.883
H9	1.149	-1.884	-0.883
H10	1.149	-1.884	0.883
H11	1.044	0.703	-0.884
H12	-1.044	-0.703	-0.884
H13	-1.044	-0.703	0.884
H14	1.044	0.703	0.884

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9138	5.3160	1.8025	4.1703	2.7751	5.4412	5.4412	2.3648	2.3648	4.4704	2.9405	2.9405	4.4704
Cl2	6.9138		1.8025	5.3160	2.7751	4.1703	2.3648	2.3648	5.4412	5.4412	2.9405	4.4704	4.4704	2.9405
C3	5.3160	1.8025		3.9009	1.5292	2.5421	1.0881	1.0881	4.2099	4.2099	2.1440	2.7825	2.7825	2.1440
C4	1.8025	5.3160	3.9009		2.5421	1.5292	4.2099	4.2099	1.0881	1.0881	2.7825	2.1440	2.1440	2.7825
C5	4.1703	2.7751	1.5292	2.5421		1.5443	2.1666	2.1666	2.7924	2.7924	1.0924	2.1748	2.1748	1.0924
C6	2.7751	4.1703	2.5421	1.5292	1.5443		2.7924	2.7924	2.1666	2.1666	2.1748	1.0924	1.0924	2.1748
H7	5.4412	2.3648	1.0881	4.2099	2.1666	2.7924		1.7661	4.7537	4.4135	3.0541	3.1344	2.5888	2.4909
H8	5.4412	2.3648	1.0881	4.2099	2.1666	2.7924	1.7661		4.4135	4.7537	2.4909	2.5888	3.1344	3.0541
H9	2.3648	5.4412	4.2099	1.0881	2.7924	2.1666	4.7537	4.4135		1.7661	2.5888	2.4909	3.0541	3.1344
H10	2.3648	5.4412	4.2099	1.0881	2.7924	2.1666	4.4135	4.7537	1.7661		3.1344	3.0541	2.4909	2.5888
H11	4.4704	2.9405	2.1440	2.7825	1.0924	2.1748	3.0541	2.4909	2.5888	3.1344		2.5168	3.0758	1.7681
H12	2.9405	4.4704	2.7825	2.1440	2.1748	1.0924	3.1344	2.5888	2.4909	3.0541	2.5168		1.7681	3.0758
H13	2.9405	4.4704	2.7825	2.1440	2.1748	1.0924	2.5888	3.1344	3.0541	2.4909	3.0758	1.7681		2.5168
H14	4.4704	2.9405	2.1440	2.7825	1.0924	2.1748	2.4909	3.0541	3.1344	2.5888	1.7681	3.0758	2.5168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	112.548	Cl1	C4	H9	107.193
Cl1	C4	H10	107.193	Cl2	C3	C5	112.548
Cl2	C3	H7	107.193	Cl2	C3	H8	107.193
C3	C5	C6	111.609	C3	C5	H11	108.589
C3	C5	H14	108.589	C4	C6	C5	111.609
C4	C6	H12	108.589	C4	C6	H13	108.589
C5	C3	H7	110.618	C5	C3	H8	110.618
C5	C6	H12	109.955	C5	C6	H13	109.955
C6	C4	H9	110.618	C6	C4	H10	110.618
C6	C5	H11	109.955	C6	C5	H14	109.955
H7	C3	H8	108.495	H9	C4	H10	108.495
H11	C5	H14	108.057	H12	C6	H13	108.057

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

using model chemistry: B3LYP/TZVP

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	-0.139
2	Cl	-0.139
3	C	-0.196
4	C	-0.196
5	C	-0.224
6	C	-0.224
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125

	x	y	z
x	8.999	1.392	0.000
y	1.392	14.511	0.000
z	0.000	0.000	7.984

<r²>	524.593
(<r²>)^1/2	22.904

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

using model chemistry: B3LYP/TZVP

States and conformations

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