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	hartrees
Energy at 0K	-1077.335033
Energy at 298.15K	-1077.344088
HF Energy	-1076.984711
Nuclear repulsion energy	326.852360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	2977	0.00
2	A_g	3057	2933	0.00
3	A_g	1506	1444	0.00
4	A_g	1503	1442	0.00
5	A_g	1399	1342	0.00
6	A_g	1304	1251	0.00
7	A_g	1095	1051	0.00
8	A_g	1042	999	0.00
9	A_g	761	730	0.00
10	A_g	332	318	0.00
11	A_g	222	213	0.00
12	A_u	3164	3035	22.59
13	A_u	3110	2984	17.78
14	A_u	1329	1275	1.03
15	A_u	1137	1091	1.24
16	A_u	908	871	0.44
17	A_u	753	722	3.68
18	A_u	107	103	1.06
19	A_u	60	58	5.00
20	B_g	3162	3033	0.00
21	B_g	3091	2966	0.00
22	B_g	1338	1283	0.00
23	B_g	1271	1220	0.00
24	B_g	1083	1039	0.00
25	B_g	787	755	0.00
26	B_g	151	145	0.00
27	B_u	3104	2978	41.88
28	B_u	3065	2940	17.84
29	B_u	1523	1461	7.90
30	B_u	1501	1440	0.96
31	B_u	1358	1303	54.32
32	B_u	1246	1195	11.11
33	B_u	1044	1002	17.79
34	B_u	738	708	74.02
35	B_u	418	401	13.83
36	B_u	103	98	4.50

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.398	0.000
Cl2	0.398	3.398	0.000
C3	-0.531	1.850	0.000
C4	0.531	-1.850	0.000
C5	0.398	0.654	0.000
C6	-0.398	-0.654	0.000
H7	-1.160	1.874	0.885
H8	-1.160	1.874	-0.885
H9	1.160	-1.874	-0.885
H10	1.160	-1.874	0.885
H11	1.044	0.702	-0.877
H12	-1.044	-0.702	-0.877
H13	-1.044	-0.702	0.877
H14	1.044	0.702	0.877

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8427	5.2499	1.8055	4.1291	2.7446	5.3997	5.3997	2.3523	2.3523	4.4338	2.9080	2.9080	4.4338
Cl2	6.8427		1.8055	5.2499	2.7446	4.1291	2.3523	2.3523	5.3997	5.3997	2.9080	4.4338	4.4338	2.9080
C3	5.2499	1.8055		3.8496	1.5147	2.5072	1.0858	1.0858	4.1845	4.1845	2.1375	2.7468	2.7468	2.1375
C4	1.8055	5.2499	3.8496		2.5072	1.5147	4.1845	4.1845	1.0858	1.0858	2.7468	2.1375	2.1375	2.7468
C5	4.1291	2.7446	1.5147	2.5072		1.5301	2.1674	2.1674	2.7842	2.7842	1.0906	2.1645	2.1645	1.0906
C6	2.7446	4.1291	2.5072	1.5147	1.5301		2.7842	2.7842	2.1674	2.1674	2.1645	1.0906	1.0906	2.1645
H7	5.3997	2.3523	1.0858	4.1845	2.1674	2.7842		1.7701	4.7495	4.4073	3.0553	3.1230	2.5783	2.4959
H8	5.3997	2.3523	1.0858	4.1845	2.1674	2.7842	1.7701		4.4073	4.7495	2.4959	2.5783	3.1230	3.0553
H9	2.3523	5.3997	4.1845	1.0858	2.7842	2.1674	4.7495	4.4073		1.7701	2.5783	2.4959	3.0553	3.1230
H10	2.3523	5.3997	4.1845	1.0858	2.7842	2.1674	4.4073	4.7495	1.7701		3.1230	3.0553	2.4959	2.5783
H11	4.4338	2.9080	2.1375	2.7468	1.0906	2.1645	3.0553	2.4959	2.5783	3.1230		2.5159	3.0672	1.7543
H12	2.9080	4.4338	2.7468	2.1375	2.1645	1.0906	3.1230	2.5783	2.4959	3.0553	2.5159		1.7543	3.0672
H13	2.9080	4.4338	2.7468	2.1375	2.1645	1.0906	2.5783	3.1230	3.0553	2.4959	3.0672	1.7543		2.5159
H14	4.4338	2.9080	2.1375	2.7468	1.0906	2.1645	2.4959	3.0553	3.1230	2.5783	1.7543	3.0672	2.5159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.206	Cl1	C4	H9	106.209
Cl1	C4	H10	106.209	Cl2	C3	C5	111.206
Cl2	C3	H7	106.209	Cl2	C3	H8	106.209
C3	C5	C6	110.862	C3	C5	H11	109.170
C3	C5	H14	109.170	C4	C6	C5	110.862
C4	C6	H12	109.170	C4	C6	H13	109.170
C5	C3	H7	111.853	C5	C3	H8	111.853
C5	C6	H12	110.236	C5	C6	H13	110.236
C6	C4	H9	111.853	C6	C4	H10	111.853
C6	C5	H11	110.236	C6	C5	H14	110.236
H7	C3	H8	109.203	H9	C4	H10	109.203
H11	C5	H14	107.080	H12	C6	H13	107.080

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

using model chemistry: B2PLYP/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	-0.199
2	Cl	-0.199
3	C	-0.099
4	C	-0.099
5	C	-0.183
6	C	-0.183
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112

	x	y	z
x	9.331	1.281	0.000
y	1.281	14.797	0.000
z	0.000	0.000	8.143

<r²>	518.219
(<r²>)^1/2	22.764

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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