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	hartrees
Energy at 0K	-1065.749477
Energy at 298.15K	-1065.758155
Nuclear repulsion energy	342.732247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3120	0.03
2	A	3481	3106	0.13
3	A	3473	3099	0.69
4	A	3456	3084	0.05
5	A	3374	3011	1.03
6	A	3351	2991	1.43
7	A	3345	2985	0.34
8	A	3317	2960	0.07
9	A	1669	1490	2.91
10	A	1662	1483	3.78
11	A	1644	1467	2.57
12	A	1624	1449	0.67
13	A	1561	1393	0.90
14	A	1500	1339	6.89
15	A	1433	1279	1.31
16	A	1411	1259	16.42
17	A	1367	1219	11.69
18	A	1344	1199	26.43
19	A	1249	1115	12.35
20	A	1196	1067	5.83
21	A	1183	1056	3.85
22	A	1129	1007	6.95
23	A	1098	980	9.63
24	A	1027	917	0.37
25	A	986	880	4.89
26	A	853	762	22.07
27	A	827	738	7.06
28	A	709	633	11.59
29	A	440	392	1.51
30	A	411	366	5.02
31	A	332	296	3.89
32	A	240	214	0.26
33	A	229	204	0.15
34	A	147	132	2.79
35	A	106	95	1.45
36	A	69	61	4.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.260	1.524	-0.123
H2	-2.277	1.537	-1.223
H3	-3.273	1.306	0.248
H4	-1.953	2.517	0.241
C5	-1.255	0.455	0.395
H6	-1.265	0.424	1.503
Cl7	-1.829	-1.237	-0.140
C8	0.200	0.706	-0.124
H9	0.499	1.724	0.183
H10	0.211	0.662	-1.226
C11	1.208	-0.328	0.454
H12	1.246	-0.283	1.558
H13	0.949	-1.354	0.135
Cl14	2.918	0.021	-0.155

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1003	1.1003	1.1022	1.5553	2.2006	2.7941	2.5920	2.7834	2.8404	3.9735	4.2876	4.3178	5.3914
H2	1.1003		1.7916	1.7920	2.1978	3.1133	3.0112	2.8339	3.1173	2.6375	4.2934	4.8433	4.5392	5.5153
H3	1.1003	1.7916		1.7916	2.1946	2.5267	2.9501	3.5435	3.7957	3.8377	4.7739	4.9662	4.9911	6.3353
H4	1.1022	1.7920	1.7916		2.1822	2.5390	3.7757	2.8368	2.5777	3.2064	4.2581	4.4506	4.8392	5.4873
C5	1.5553	2.1978	2.1946	2.1822		1.1085	1.8652	1.5645	2.1754	2.1955	2.5853	2.8557	2.8633	4.2311
H6	2.2006	3.1133	2.5267	2.5390	1.1085		2.4032	2.2068	2.5583	3.1117	2.7893	2.6093	3.1517	4.5172
Cl7	2.7941	3.0112	2.9501	3.7757	1.8652	2.4032		2.8086	3.7805	2.9908	3.2249	3.6400	2.7934	4.9101
C8	2.5920	2.8339	3.5435	2.8368	1.5645	2.2068	2.8086		1.1050	1.1033	1.5555	2.2140	2.2070	2.8032
H9	2.7834	3.1173	3.7957	2.5777	2.1754	2.5583	3.7805	1.1050		1.7882	2.1881	2.5450	3.1113	2.9773
H10	2.8404	2.6375	3.8377	3.2064	2.1955	3.1117	2.9908	1.1033	1.7882		2.1899	3.1169	2.5413	2.9801
C11	3.9735	4.2934	4.7739	4.2581	2.5853	2.7893	3.2249	1.5555	2.1881	2.1899		1.1056	1.1053	1.8483
H12	4.2876	4.8433	4.9662	4.4506	2.8557	2.6093	3.6400	2.2140	2.5450	3.1169	1.1056		1.8062	2.4127
H13	4.3178	4.5392	4.9911	4.8392	2.8633	3.1517	2.7934	2.2070	3.1113	2.5413	1.1053	1.8062		2.4188
Cl14	5.3914	5.5153	6.3353	5.4873	4.2311	4.5172	4.9101	2.8032	2.9773	2.9801	1.8483	2.4127	2.4188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.274	C1	C5	Cl7	109.207
C1	C5	C8	112.364	H2	C1	H3	109.001
H2	C1	H4	108.899	H2	C1	C5	110.541
H3	C1	H4	108.869	H3	C1	C5	110.287
H4	C1	C5	109.209	C5	C8	H9	107.917
C5	C8	H10	109.550	C5	C8	C11	111.910
H6	C5	Cl7	104.962	H6	C5	C8	110.127
Cl7	C5	C8	109.638	C8	C11	H12	111.484
C8	C11	H13	110.950	C8	C11	Cl14	110.587
H9	C8	H10	108.152	H9	C8	C11	109.488
H10	C8	C11	109.734	H12	C11	H13	109.560
H12	C11	Cl14	106.821	H13	C11	Cl14	107.266

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

using model chemistry: B3LYP/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	-0.216
2	H	0.092
3	H	0.094
4	H	0.087
5	C	-0.010
6	H	0.102
7	Cl	-0.180
8	C	-0.126
9	H	0.094
10	H	0.099
11	C	-0.098
12	H	0.105
13	H	0.119
14	Cl	-0.163

	x	y	z	Total
	-1.526	1.987	1.182	2.771
CHELPG
AIM
ESP

	x	y	z
x	5.856	0.521	-0.301
y	0.521	4.804	0.261
z	-0.301	0.261	3.383

<r²>	378.016
(<r²>)^1/2	19.443

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

using model chemistry: B3LYP/STO-3G

States and conformations

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