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	hartrees
Energy at 0K	-1077.646847
Energy at 298.15K	-1077.655868
Nuclear repulsion energy	327.295395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	2973	0.00
2	A_g	3065	2932	0.00
3	A_g	1492	1427	0.00
4	A_g	1489	1425	0.00
5	A_g	1397	1336	0.00
6	A_g	1300	1244	0.00
7	A_g	1099	1051	0.00
8	A_g	1051	1006	0.00
9	A_g	773	739	0.00
10	A_g	326	312	0.00
11	A_g	222	213	0.00
12	A_u	3174	3036	21.44
13	A_u	3125	2990	18.61
14	A_u	1316	1259	2.32
15	A_u	1136	1087	2.07
16	A_u	901	862	0.83
17	A_u	745	713	4.08
18	A_u	109	104	1.38
19	A_u	63	60	5.26
20	B_g	3173	3035	0.00
21	B_g	3106	2971	0.00
22	B_g	1322	1265	0.00
23	B_g	1259	1205	0.00
24	B_g	1080	1033	0.00
25	B_g	779	746	0.00
26	B_g	152	145	0.00
27	B_u	3109	2974	42.75
28	B_u	3072	2939	21.31
29	B_u	1505	1440	9.04
30	B_u	1487	1423	1.33
31	B_u	1355	1296	74.75
32	B_u	1235	1181	7.76
33	B_u	1053	1007	19.16
34	B_u	748	716	81.22
35	B_u	417	399	14.70
36	B_u	101	97	5.29

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.398	-3.396	0.000
Cl2	0.398	3.396	0.000
C3	-0.525	1.855	0.000
C4	0.525	-1.855	0.000
C5	0.398	0.653	0.000
C6	-0.398	-0.653	0.000
H7	-1.160	1.872	0.887
H8	-1.160	1.872	-0.887
H9	1.160	-1.872	-0.887
H10	1.160	-1.872	0.887
H11	1.048	0.700	-0.879
H12	-1.048	-0.700	-0.879
H13	-1.048	-0.700	0.879
H14	1.048	0.700	0.879

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8379	5.2520	1.7962	4.1259	2.7430	5.3963	5.3963	2.3521	2.3521	4.4313	2.9095	2.9095	4.4313
Cl2	6.8379		1.7962	5.2520	2.7430	4.1259	2.3521	2.3521	5.3963	5.3963	2.9095	4.4313	4.4313	2.9095
C3	5.2520	1.7962		3.8551	1.5153	2.5106	1.0906	1.0906	4.1851	4.1851	2.1405	2.7517	2.7517	2.1405
C4	1.7962	5.2520	3.8551		2.5106	1.5153	4.1851	4.1851	1.0906	1.0906	2.7517	2.1405	2.1405	2.7517
C5	4.1259	2.7430	1.5153	2.5106		1.5290	2.1680	2.1680	2.7826	2.7826	1.0947	2.1665	2.1665	1.0947
C6	2.7430	4.1259	2.5106	1.5153	1.5290		2.7826	2.7826	2.1680	2.1680	2.1665	1.0947	1.0947	2.1665
H7	5.3963	2.3521	1.0906	4.1851	2.1680	2.7826		1.7731	4.7485	4.4050	3.0609	3.1220	2.5746	2.5000
H8	5.3963	2.3521	1.0906	4.1851	2.1680	2.7826	1.7731		4.4050	4.7485	2.5000	2.5746	3.1220	3.0609
H9	2.3521	5.3963	4.1851	1.0906	2.7826	2.1680	4.7485	4.4050		1.7731	2.5746	2.5000	3.0609	3.1220
H10	2.3521	5.3963	4.1851	1.0906	2.7826	2.1680	4.4050	4.7485	1.7731		3.1220	3.0609	2.5000	2.5746
H11	4.4313	2.9095	2.1405	2.7517	1.0947	2.1665	3.0609	2.5000	2.5746	3.1220		2.5205	3.0735	1.7589
H12	2.9095	4.4313	2.7517	2.1405	2.1665	1.0947	3.1220	2.5746	2.5000	3.0609	2.5205		1.7589	3.0735
H13	2.9095	4.4313	2.7517	2.1405	2.1665	1.0947	2.5746	3.1220	3.0609	2.5000	3.0735	1.7589		2.5205
H14	4.4313	2.9095	2.1405	2.7517	1.0947	2.1665	2.5000	3.0609	3.1220	2.5746	1.7589	3.0735	2.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.573	Cl1	C4	H9	106.565
Cl1	C4	H10	106.565	Cl2	C3	C5	111.573
Cl2	C3	H7	106.565	Cl2	C3	H8	106.565
C3	C5	C6	111.116	C3	C5	H11	109.129
C3	C5	H14	109.129	C4	C6	C5	111.116
C4	C6	H12	109.129	C4	C6	H13	109.129
C5	C3	H7	111.556	C5	C3	H8	111.556
C5	C6	H12	110.231	C5	C6	H13	110.231
C6	C4	H9	111.556	C6	C4	H10	111.556
C6	C5	H11	110.231	C6	C5	H14	110.231
H7	C3	H8	108.765	H9	C4	H10	108.765
H11	C5	H14	106.902	H12	C6	H13	106.902

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

using model chemistry: B1B95/6-31+G**

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	0.014
2	Cl	0.014
3	C	-0.540
4	C	-0.540
5	C	-0.243
6	C	-0.243
7	H	0.206
8	H	0.206
9	H	0.206
10	H	0.206
11	H	0.179
12	H	0.179
13	H	0.179
14	H	0.179

	x	y	z
x	9.248	1.217	0.000
y	1.217	14.298	0.000
z	0.000	0.000	8.213

<r²>	516.611
(<r²>)^1/2	22.729

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

using model chemistry: B1B95/6-31+G**

States and conformations

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