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	hartrees
Energy at 0K	-56.004754
Energy at 298.15K	-56.014041
Nuclear repulsion energy	127.457198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	2950	0.00
2	A_g	3206	2896	0.00
3	A_g	1629	1471	0.00
4	A_g	1626	1469	0.00
5	A_g	1548	1398	0.00
6	A_g	1421	1284	0.00
7	A_g	1154	1042	0.00
8	A_g	1102	995	0.00
9	A_g	815	737	0.00
10	A_g	353	319	0.00
11	A_g	235	212	0.00
12	A_u	3334	3012	55.51
13	A_u	3260	2945	43.95
14	A_u	1431	1293	2.03
15	A_u	1229	1110	1.36
16	A_u	971	877	0.20
17	A_u	789	713	1.77
18	A_u	108	97	1.23
19	A_u	62	56	7.05
20	B_g	3331	3010	0.00
21	B_g	3240	2927	0.00
22	B_g	1441	1301	0.00
23	B_g	1367	1235	0.00
24	B_g	1177	1063	0.00
25	B_g	834	753	0.00
26	B_g	157	142	0.00
27	B_u	3266	2951	74.47
28	B_u	3209	2899	40.50
29	B_u	1641	1483	5.06
30	B_u	1625	1468	0.69
31	B_u	1489	1345	92.31
32	B_u	1347	1217	25.18
33	B_u	1096	990	12.80
34	B_u	789	713	128.44
35	B_u	444	401	17.14
36	B_u	109	99	6.55

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.434	-3.124	0.000
Cl2	-1.434	3.124	0.000
C3	-1.428	1.317	0.000
C4	1.428	-1.317	0.000
C5	0.000	0.770	0.000
C6	0.000	-0.770	0.000
H7	-1.975	1.012	0.881
H8	-1.975	1.012	-0.881
H9	1.975	-1.012	-0.881
H10	1.975	-1.012	0.881
H11	0.524	1.147	-0.875
H12	-0.524	-1.147	-0.875
H13	-0.524	-1.147	0.875
H14	0.524	1.147	0.875

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8751	5.2829	1.8077	4.1501	2.7563	5.4322	5.4322	2.3515	2.3515	4.4540	2.9164	2.9164	4.4540
Cl2	6.8751		1.8077	5.2829	2.7563	4.1501	2.3515	2.3515	5.4322	5.4322	2.9164	4.4540	4.4540	2.9164
C3	5.2829	1.8077		3.8841	1.5286	2.5285	1.0811	1.0811	4.2165	4.2165	2.1451	2.7662	2.7662	2.1451
C4	1.8077	5.2829	3.8841		2.5285	1.5286	4.2165	4.2165	1.0811	1.0811	2.7662	2.1451	2.1451	2.7662
C5	4.1501	2.7563	1.5286	2.5285		1.5405	2.1762	2.1762	2.8027	2.8027	1.0868	2.1716	2.1716	1.0868
C6	2.7563	4.1501	2.5285	1.5286	1.5405		2.8027	2.8027	2.1762	2.1762	2.1716	1.0868	1.0868	2.1716
H7	5.4322	2.3515	1.0811	4.2165	2.1762	2.8027		1.7627	4.7759	4.4387	3.0570	3.1390	2.6019	2.5024
H8	5.4322	2.3515	1.0811	4.2165	2.1762	2.8027	1.7627		4.4387	4.7759	2.5024	2.6019	3.1390	3.0570
H9	2.3515	5.4322	4.2165	1.0811	2.8027	2.1762	4.7759	4.4387		1.7627	2.6019	2.5024	3.0570	3.1390
H10	2.3515	5.4322	4.2165	1.0811	2.8027	2.1762	4.4387	4.7759	1.7627		3.1390	3.0570	2.5024	2.6019
H11	4.4540	2.9164	2.1451	2.7662	1.0868	2.1716	3.0570	2.5024	2.6019	3.1390		2.5222	3.0693	1.7491
H12	2.9164	4.4540	2.7662	2.1451	2.1716	1.0868	3.1390	2.6019	2.5024	3.0570	2.5222		1.7491	3.0693
H13	2.9164	4.4540	2.7662	2.1451	2.1716	1.0868	2.6019	3.1390	3.0570	2.5024	3.0693	1.7491		2.5222
H14	4.4540	2.9164	2.1451	2.7662	1.0868	2.1716	2.5024	3.0570	3.1390	2.6019	1.7491	3.0693	2.5222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.134	Cl1	C4	H9	106.237
Cl1	C4	H10	106.237	Cl2	C3	C5	111.134
Cl2	C3	H7	106.237	Cl2	C3	H8	106.237
C3	C5	C6	110.941	C3	C5	H11	109.035
C3	C5	H14	109.035	C4	C6	C5	110.941
C4	C6	H12	109.035	C4	C6	H13	109.035
C5	C3	H7	111.856	C5	C3	H8	111.856
C5	C6	H12	110.291	C5	C6	H13	110.291
C6	C4	H9	111.856	C6	C4	H10	111.856
C6	C5	H11	110.291	C6	C5	H14	110.291
H7	C3	H8	109.214	H9	C4	H10	109.214
H11	C5	H14	107.156	H12	C6	H13	107.156

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

using model chemistry: HF/CEP-121G*

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	-0.189
2	Cl	-0.189
3	C	-0.253
4	C	-0.253
5	C	-0.294
6	C	-0.294
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.196
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172

	x	y	z
x	8.412	-1.380	0.000
y	-1.380	13.077	0.000
z	0.000	0.000	7.408

<r²>	267.839
(<r²>)^1/2	16.366

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

using model chemistry: HF/CEP-121G*

States and conformations

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