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	hartrees
Energy at 0K	-1077.032938
Energy at 298.15K	-1077.041819
Nuclear repulsion energy	325.180576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3013	2982	0.00
2	A_g	2977	2946	0.00
3	A_g	1437	1423	0.00
4	A_g	1436	1421	0.00
5	A_g	1332	1318	0.00
6	A_g	1244	1231	0.00
7	A_g	1062	1051	0.00
8	A_g	1013	1003	0.00
9	A_g	748	740	0.00
10	A_g	319	316	0.00
11	A_g	217	214	0.00
12	A_u	3078	3046	23.57
13	A_u	3035	3004	11.99
14	A_u	1272	1259	1.38
15	A_u	1086	1075	1.30
16	A_u	869	860	0.74
17	A_u	727	719	4.94
18	A_u	113	111	0.94
19	A_u	58	58	4.89
20	B_g	3075	3044	0.00
21	B_g	3016	2985	0.00
22	B_g	1279	1266	0.00
23	B_g	1217	1204	0.00
24	B_g	1035	1025	0.00
25	B_g	756	748	0.00
26	B_g	148	146	0.00
27	B_u	3015	2984	39.55
28	B_u	2985	2954	13.82
29	B_u	1457	1442	5.06
30	B_u	1432	1417	0.40
31	B_u	1296	1283	57.09
32	B_u	1186	1174	13.47
33	B_u	1016	1005	22.75
34	B_u	725	718	73.97
35	B_u	405	401	15.05
36	B_u	99	98	4.32

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.402	-3.417	0.000
Cl2	0.402	3.417	0.000
C3	-0.526	1.866	0.000
C4	0.526	-1.866	0.000
C5	0.402	0.656	0.000
C6	-0.402	-0.656	0.000
H7	-1.166	1.888	0.894
H8	-1.166	1.888	-0.894
H9	1.166	-1.888	-0.894
H10	1.166	-1.888	0.894
H11	1.058	0.703	-0.886
H12	-1.058	-0.703	-0.886
H13	-1.058	-0.703	0.886
H14	1.058	0.703	0.886

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8803	5.2845	1.8067	4.1517	2.7601	5.4332	5.4332	2.3658	2.3658	4.4595	2.9293	2.9293	4.4595
Cl2	6.8803		1.8067	5.2845	2.7601	4.1517	2.3658	2.3658	5.4332	5.4332	2.9293	4.4595	4.4595	2.9293
C3	5.2845	1.8067		3.8784	1.5249	2.5260	1.1002	1.1002	4.2141	4.2141	2.1564	2.7694	2.7694	2.1564
C4	1.8067	5.2845	3.8784		2.5260	1.5249	4.2141	4.2141	1.1002	1.1002	2.7694	2.1564	2.1564	2.7694
C5	4.1517	2.7601	1.5249	2.5260		1.5396	2.1854	2.1854	2.8031	2.8031	1.1038	2.1830	2.1830	1.1038
C6	2.7601	4.1517	2.5260	1.5249	1.5396		2.8031	2.8031	2.1854	2.1854	2.1830	1.1038	1.1038	2.1830
H7	5.4332	2.3658	1.1002	4.2141	2.1854	2.8031		1.7888	4.7850	4.4381	3.0862	3.1454	2.5928	2.5206
H8	5.4332	2.3658	1.1002	4.2141	2.1854	2.8031	1.7888		4.4381	4.7850	2.5206	2.5928	3.1454	3.0862
H9	2.3658	5.4332	4.2141	1.1002	2.8031	2.1854	4.7850	4.4381		1.7888	2.5928	2.5206	3.0862	3.1454
H10	2.3658	5.4332	4.2141	1.1002	2.8031	2.1854	4.4381	4.7850	1.7888		3.1454	3.0862	2.5206	2.5928
H11	4.4595	2.9293	2.1564	2.7694	1.1038	2.1830	3.0862	2.5206	2.5928	3.1454		2.5408	3.0980	1.7727
H12	2.9293	4.4595	2.7694	2.1564	2.1830	1.1038	3.1454	2.5928	2.5206	3.0862	2.5408		1.7727	3.0980
H13	2.9293	4.4595	2.7694	2.1564	2.1830	1.1038	2.5928	3.1454	3.0862	2.5206	3.0980	1.7727		2.5408
H14	4.4595	2.9293	2.1564	2.7694	1.1038	2.1830	2.5206	3.0862	3.1454	2.5928	1.7727	3.0980	2.5408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.598	Cl1	C4	H9	106.401
Cl1	C4	H10	106.401	Cl2	C3	C5	111.598
Cl2	C3	H7	106.401	Cl2	C3	H8	106.401
C3	C5	C6	111.028	C3	C5	H11	109.184
C3	C5	H14	109.184	C4	C6	C5	111.028
C4	C6	H12	109.184	C4	C6	H13	109.184
C5	C3	H7	111.690	C5	C3	H8	111.690
C5	C6	H12	110.257	C5	C6	H13	110.257
C6	C4	H9	111.690	C6	C4	H10	111.690
C6	C5	H11	110.257	C6	C5	H14	110.257
H7	C3	H8	108.773	H9	C4	H10	108.773
H11	C5	H14	106.828	H12	C6	H13	106.828

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.168
2	Cl	-0.168
3	C	-0.219
4	C	-0.219
5	C	-0.202
6	C	-0.202
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134

	x	y	z
x	8.838	1.192	0.000
y	1.192	14.567	0.000
z	0.000	0.000	8.004

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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