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	hartrees
Energy at 0K	-1075.001923
Energy at 298.15K	-1075.011229
Nuclear repulsion energy	344.585252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3068	1.79
2	A	3318	2996	29.23
3	A	3308	2987	5.39
4	A	3300	2980	12.11
5	A	3275	2957	11.02
6	A	3272	2954	0.50
7	A	3214	2902	16.99
8	A	3199	2889	11.47
9	A	1653	1493	6.26
10	A	1647	1487	14.37
11	A	1645	1485	6.57
12	A	1637	1478	1.19
13	A	1589	1435	7.09
14	A	1546	1396	11.28
15	A	1490	1345	11.19
16	A	1461	1319	9.57
17	A	1416	1278	21.66
18	A	1401	1265	61.41
19	A	1294	1168	14.15
20	A	1236	1116	13.19
21	A	1223	1104	1.03
22	A	1165	1052	5.63
23	A	1115	1007	14.03
24	A	1065	962	1.86
25	A	999	902	12.89
26	A	863	780	9.46
27	A	734	663	64.92
28	A	600	541	70.29
29	A	469	424	4.25
30	A	424	383	15.48
31	A	358	323	7.98
32	A	259	234	0.82
33	A	251	226	0.50
34	A	163	147	3.76
35	A	119	108	2.20
36	A	78	70	6.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.160	1.559	-0.110
H2	-2.192	1.572	-1.191
H3	-3.163	1.394	0.259
H4	-1.824	2.530	0.237
C5	-1.211	0.490	0.394
H6	-1.231	0.420	1.469
Cl7	-1.897	-1.206	-0.139
C8	0.209	0.644	-0.134
H9	0.542	1.642	0.131
H10	0.206	0.581	-1.214
C11	1.176	-0.373	0.442
H12	1.236	-0.334	1.516
H13	0.983	-1.375	0.110
Cl14	2.918	0.009	-0.148

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0819	1.0805	1.0852	1.5163	2.1574	2.7774	2.5401	2.7149	2.7886	3.8943	4.2145	4.3053	5.3097
H2	1.0819		1.7542	1.7588	2.1557	3.0542	2.9854	2.7827	3.0376	2.5948	4.2178	4.7656	4.5229	5.4442
H3	1.0805	1.7542		1.7561	2.1556	2.4792	2.9189	3.4763	3.7157	3.7656	4.6878	4.8902	4.9875	6.2495
H4	1.0852	1.7588	1.7561		2.1367	2.5146	3.7558	2.7984	2.5301	3.1667	4.1796	4.3823	4.8111	5.3845
C5	1.5163	2.1557	2.1556	2.1367		1.0775	1.9050	1.5223	2.1143	2.1451	2.5378	2.8148	2.8929	4.1916
H6	2.1574	3.0542	2.4792	2.5146	1.0775		2.3816	2.1658	2.5353	3.0478	2.7335	2.5796	3.1572	4.4713
Cl7	2.7774	2.9854	2.9189	3.7558	1.9050	2.3816		2.8024	3.7592	2.9618	3.2358	3.6483	2.8954	4.9654
C8	2.5401	2.7827	3.4763	2.7984	1.5223	2.1658	2.8024		1.0853	1.0820	1.5163	2.1753	2.1754	2.7823
H9	2.7149	3.0376	3.7157	2.5301	2.1143	2.5353	3.7592	1.0853		1.7452	2.1346	2.5109	3.0487	2.8960
H10	2.7886	2.5948	3.7656	3.1667	2.1451	3.0478	2.9618	1.0820	1.7452		2.1431	3.0577	2.4864	2.9692
C11	3.8943	4.2178	4.6878	4.1796	2.5378	2.7335	3.2358	1.5163	2.1346	2.1431		1.0759	1.0731	1.8787
H12	4.2145	4.7656	4.8902	4.3823	2.8148	2.5796	3.6483	2.1753	2.5109	3.0577	1.0759		1.7672	2.3906
H13	4.3053	4.5229	4.9875	4.8111	2.8929	3.1572	2.8954	2.1754	3.0487	2.4864	1.0731	1.7672		2.3926
Cl14	5.3097	5.4442	6.2495	5.3845	4.1916	4.4713	4.9654	2.7823	2.8960	2.9692	1.8787	2.3906	2.3926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.439	C1	C5	Cl7	108.003
C1	C5	C8	113.434	H2	C1	H3	108.432
H2	C1	H4	108.505	H2	C1	C5	111.036
H3	C1	H4	108.362	H3	C1	C5	111.106
H4	C1	C5	109.323	C5	C8	H9	107.168
C5	C8	H10	109.759	C5	C8	C11	113.270
H6	C5	Cl7	102.406	H6	C5	C8	111.692
Cl7	C5	C8	109.199	C8	C11	H12	113.006
C8	C11	H13	113.189	C8	C11	Cl14	109.613
H9	C8	H10	107.272	H9	C8	C11	109.149
H10	C8	C11	110.011	H12	C11	H13	110.640
H12	C11	Cl14	104.733	H13	C11	Cl14	104.998

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.438	-0.290
2	H	0.189	0.098
3	H	0.195	0.104
4	H	0.174	0.082
5	C	-0.315	0.282
6	H	0.229	0.048
7	Cl	-0.109	-0.335
8	C	-0.290	-0.084
9	H	0.205	0.057
10	H	0.215	0.079
11	C	-0.439	0.095
12	H	0.220	0.072
13	H	0.253	0.087
14	Cl	-0.088	-0.294

	x	y	z	Total
	-1.787	2.475	1.463	3.385
CHELPG	-1.781	2.494	1.517	3.420
AIM
ESP

	x	y	z
x	10.736	0.968	-0.415
y	0.968	8.860	0.355
z	-0.415	0.355	6.528

<r²>	379.281
(<r²>)^1/2	19.475

All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)