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	hartrees
Energy at 0K	-1077.204221
Energy at 298.15K	-1077.195594
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3054	6.18
2	A	3151	3026	17.45
3	A	3128	3004	25.87
4	A	3115	2991	16.98
5	A	3106	2983	4.66
6	A	3095	2972	2.30
7	A	3060	2938	24.29
8	A	3053	2932	1.04
9	A	1527	1466	3.12
10	A	1522	1461	3.99
11	A	1517	1457	6.66
12	A	1506	1446	0.72
13	A	1441	1384	4.14
14	A	1414	1358	11.07
15	A	1364	1310	7.24
16	A	1342	1289	13.01
17	A	1301	1250	19.58
18	A	1288	1237	26.15
19	A	1193	1145	8.69
20	A	1137	1091	9.51
21	A	1123	1078	1.16
22	A	1074	1031	3.67
23	A	1032	991	14.24
24	A	970	932	2.25
25	A	919	883	7.34
26	A	791	760	8.33
27	A	743	713	39.18
28	A	611	587	35.21
29	A	440	423	3.43
30	A	407	391	6.68
31	A	338	325	4.30
32	A	255	245	0.42
33	A	242	232	0.27
34	A	152	146	2.37
35	A	118	113	1.33
36	A	79	76	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.182	1.528	-0.104
H2	-2.216	1.556	-1.198
H3	-3.194	1.350	0.270
H4	-1.846	2.508	0.258
C5	-1.222	0.451	0.383
H6	-1.227	0.403	1.476
Cl7	-1.858	-1.197	-0.137
C8	0.205	0.651	-0.134
H9	0.517	1.663	0.153
H10	0.209	0.608	-1.228
C11	1.204	-0.354	0.428
H12	1.237	-0.326	1.520
H13	0.982	-1.371	0.104
Cl14	2.888	0.018	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0945	1.0932	1.0970	1.5233	2.1617	2.7450	2.5436	2.7148	2.7981	3.9105	4.2145	4.2965	5.2901
H2	1.0945		1.7754	1.7778	2.1700	3.0748	2.9726	2.7956	3.0505	2.6044	4.2415	4.7801	4.5268	5.4336
H3	1.0932	1.7754		1.7764	2.1705	2.4938	2.9051	3.4935	3.7260	3.7917	4.7191	4.8990	4.9868	6.2395
H4	1.0970	1.7778	1.7764		2.1536	2.5092	3.7262	2.7950	2.5121	3.1691	4.1863	4.3735	4.8030	5.3641
C5	1.5233	2.1700	2.1705	2.1536		1.0938	1.8415	1.5304	2.1324	2.1606	2.5561	2.8177	2.8726	4.1657
H6	2.1617	3.0748	2.4938	2.5092	1.0938		2.3580	2.1682	2.5259	3.0685	2.7532	2.5697	3.1475	4.4391
Cl7	2.7450	2.9726	2.9051	3.7262	1.8415	2.3580		2.7697	3.7296	2.9541	3.2259	3.6170	2.8555	4.8991
C8	2.5436	2.7956	3.4935	2.7950	1.5304	2.1682	2.7697		1.0979	1.0955	1.5240	2.1796	2.1786	2.7562
H9	2.7148	3.0505	3.7260	2.5121	2.1324	2.5259	3.7296	1.0979		1.7648	2.1491	2.5187	3.0702	2.9009
H10	2.7981	2.6044	3.7917	3.1691	2.1606	3.0685	2.9541	1.0955	1.7648		2.1585	3.0789	2.5080	2.9488
C11	3.9105	4.2415	4.7191	4.1863	2.5561	2.7532	3.2259	1.5240	2.1491	2.1585		1.0926	1.0899	1.8173
H12	4.2145	4.7801	4.8990	4.3735	2.8177	2.5697	3.6170	2.1796	2.5187	3.0789	1.0926		1.7779	2.3697
H13	4.2965	4.5268	4.9868	4.8030	2.8726	3.1475	2.8555	2.1786	3.0702	2.5080	1.0899	1.7779		2.3716
Cl14	5.2901	5.4336	6.2395	5.3641	4.1657	4.4391	4.8991	2.7562	2.9009	2.9488	1.8173	2.3697	2.3716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.300	C1	C5	Cl7	108.965
C1	C5	C8	112.808	H2	C1	H3	108.491
H2	C1	H4	108.434	H2	C1	C5	110.919
H3	C1	H4	108.409	H3	C1	C5	111.038
H4	C1	C5	109.474	C5	C8	H9	107.309
C5	C8	H10	109.621	C5	C8	C11	113.618
H6	C5	Cl7	103.970	H6	C5	C8	110.315
Cl7	C5	C8	110.110	C8	C11	H12	111.759
C8	C11	H13	111.842	C8	C11	Cl14	110.853
H9	C8	H10	107.146	H9	C8	C11	109.020
H10	C8	C11	109.893	H12	C11	H13	109.101
H12	C11	Cl14	106.374	H13	C11	Cl14	106.637

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

using model chemistry: G3B3

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	ESP
1	C	-0.435	-0.282	-0.378
2	H	0.171	0.089	0.119
3	H	0.174	0.093	0.125
4	H	0.159	0.088	0.117
5	C	-0.203	0.167	0.094
6	H	0.187	0.055	0.090
7	Cl	-0.103	-0.228	-0.208
8	C	-0.245	0.008	0.045
9	H	0.169	0.039	0.050
10	H	0.178	0.051	0.059
11	C	-0.369	-0.092	-0.217
12	H	0.190	0.099	0.133
13	H	0.218	0.103	0.142
14	Cl	-0.090	-0.190	-0.172

	x	y	z	Total
	-1.408	1.784	1.063	2.509
CHELPG	-1.412	1.830	1.143	2.579
AIM
ESP	-1.435	1.843	1.136	2.597

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	372.311
(<r²>)^1/2	19.295

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

using model chemistry: G3B3

States and conformations

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