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	hartrees
Energy at 0K	-1065.529009
Energy at 298.15K	-1065.537477
Nuclear repulsion energy	339.368257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3137	0.21
2	A	3372	3120	0.23
3	A	3364	3113	0.60
4	A	3346	3096	0.01
5	A	3263	3019	2.15
6	A	3245	3002	1.95
7	A	3237	2995	0.48
8	A	3214	2974	0.15
9	A	1626	1505	2.73
10	A	1619	1498	3.44
11	A	1598	1479	2.14
12	A	1577	1459	0.41
13	A	1514	1400	0.60
14	A	1441	1333	6.48
15	A	1385	1282	1.08
16	A	1365	1263	12.82
17	A	1321	1222	11.81
18	A	1298	1201	29.02
19	A	1203	1113	12.62
20	A	1154	1067	6.62
21	A	1136	1051	4.32
22	A	1084	1003	8.00
23	A	1048	969	8.33
24	A	991	917	0.74
25	A	943	873	5.18
26	A	806	746	21.67
27	A	802	742	6.68
28	A	671	621	11.58
29	A	425	393	1.73
30	A	394	364	4.71
31	A	319	295	3.80
32	A	230	213	0.27
33	A	222	205	0.13
34	A	142	131	2.63
35	A	102	94	1.40
36	A	65	60	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-2.282	1.539	-0.125
H2	-2.299	1.553	-1.233
H3	-3.302	1.318	0.249
H4	-1.974	2.540	0.243
C5	-1.267	0.464	0.398
H6	-1.279	0.430	1.514
Cl7	-1.847	-1.251	-0.141
C8	0.202	0.714	-0.125
H9	0.504	1.740	0.185
H10	0.214	0.669	-1.235
C11	1.217	-0.329	0.459
H12	1.258	-0.283	1.570
H13	0.956	-1.362	0.135
Cl14	2.948	0.020	-0.157

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1081	1.1082	1.1104	1.5683	2.2191	2.8235	2.6171	2.8106	2.8668	4.0090	4.3275	4.3558	5.4460
H2	1.1081		1.8047	1.8051	2.2159	3.1383	3.0427	2.8608	3.1468	2.6636	4.3318	4.8870	4.5792	5.5710
H3	1.1082	1.8047		1.8045	2.2114	2.5458	2.9775	3.5744	3.8295	3.8706	4.8136	5.0099	5.0325	6.3954
H4	1.1104	1.8051	1.8045		2.1991	2.5602	3.8126	2.8642	2.6049	3.2361	4.2967	4.4922	4.8816	5.5440
C5	1.5683	2.2159	2.2114	2.1991		1.1167	1.8885	1.5790	2.1934	2.2141	2.6079	2.8827	2.8891	4.2741
H6	2.2191	3.1383	2.5458	2.5602	1.1167		2.4260	2.2267	2.5809	3.1373	2.8133	2.6354	3.1789	4.5627
Cl7	2.8235	3.0427	2.9775	3.8126	1.8885	2.4260		2.8389	3.8183	3.0219	3.2550	3.6755	2.8192	4.9602
C8	2.6171	2.8608	3.5744	2.8642	1.5790	2.2267	2.8389		1.1134	1.1112	1.5685	2.2328	2.2249	2.8326
H9	2.8106	3.1468	3.8295	2.6049	2.1934	2.5809	3.8183	1.1134		1.8021	2.2056	2.5652	3.1356	3.0078
H10	2.8668	2.6636	3.8706	3.2361	2.2141	3.1373	3.0219	1.1112	1.8021		2.2075	3.1417	2.5610	3.0099
C11	4.0090	4.3318	4.8136	4.2967	2.6079	2.8133	3.2550	1.5685	2.2056	2.2075		1.1136	1.1133	1.8700
H12	4.3275	4.8870	5.0099	4.4922	2.8827	2.6354	3.6755	2.2328	2.5652	3.1417	1.1136		1.8210	2.4349
H13	4.3558	4.5792	5.0325	4.8816	2.8891	3.1789	2.8192	2.2249	3.1356	2.5610	1.1133	1.8210		2.4415
Cl14	5.4460	5.5710	6.3954	5.5440	4.2741	4.5627	4.9602	2.8326	3.0078	3.0099	1.8700	2.4349	2.4415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.339	C1	C5	Cl7	109.181
C1	C5	C8	112.511	H2	C1	H3	109.042
H2	C1	H4	108.908	H2	C1	C5	110.602
H3	C1	H4	108.852	H3	C1	C5	110.243
H4	C1	C5	109.160	C5	C8	H9	107.857
C5	C8	H10	109.544	C5	C8	C11	111.905
H6	C5	Cl7	104.724	H6	C5	C8	110.199
Cl7	C5	C8	109.590	C8	C11	H12	111.590
C8	C11	H13	110.985	C8	C11	Cl14	110.627
H9	C8	H10	108.209	H9	C8	C11	109.487
H10	C8	C11	109.751	H12	C11	H13	109.719
H12	C11	Cl14	106.628	H13	C11	Cl14	107.104

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

using model chemistry: BLYP/STO-3G

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	C	-0.209
2	H	0.090
3	H	0.092
4	H	0.085
5	C	-0.011
6	H	0.099
7	Cl	-0.174
8	C	-0.122
9	H	0.092
10	H	0.097
11	C	-0.097
12	H	0.102
13	H	0.115
14	Cl	-0.158

	x	y	z	Total
	-1.507	1.970	1.139	2.730
CHELPG
AIM
ESP

	x	y	z
x	6.206	0.501	-0.306
y	0.501	4.988	0.258
z	-0.306	0.258	3.453

<r²>	384.886
(<r²>)^1/2	19.619

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

using model chemistry: BLYP/STO-3G

States and conformations

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