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	hartrees
Energy at 0K	-57.275464
Energy at 298.15K	-57.284346
Nuclear repulsion energy	130.965592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3073	17.21
2	A	3145	3037	36.83
3	A	3125	3018	48.90
4	A	3117	3010	8.50
5	A	3104	2997	16.45
6	A	3098	2992	4.34
7	A	3059	2954	26.78
8	A	3047	2943	14.62
9	A	1496	1445	4.14
10	A	1490	1439	3.47
11	A	1485	1434	8.22
12	A	1474	1423	1.66
13	A	1413	1364	4.89
14	A	1391	1344	11.40
15	A	1332	1287	6.16
16	A	1314	1269	13.17
17	A	1263	1220	19.42
18	A	1256	1213	35.79
19	A	1168	1128	9.33
20	A	1113	1075	8.58
21	A	1106	1068	4.02
22	A	1053	1017	2.60
23	A	1012	978	17.91
24	A	946	914	2.10
25	A	904	873	7.96
26	A	770	743	13.64
27	A	730	705	41.46
28	A	602	582	35.90
29	A	424	410	3.09
30	A	395	382	6.47
31	A	327	316	3.96
32	A	245	237	0.56
33	A	232	224	0.23
34	A	147	142	2.48
35	A	110	106	1.34
36	A	72	69	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.190	-1.080	-0.067
H2	2.236	-1.152	-1.166
H3	3.173	-0.753	0.306
H4	1.974	-2.085	0.342
C5	1.083	-0.103	0.368
H6	1.067	0.004	1.463
Cl7	1.518	1.595	-0.245
C8	-0.309	-0.513	-0.163
H9	-0.497	-1.548	0.176
H10	-0.300	-0.520	-1.265
C11	-1.445	0.392	0.350
H12	-1.489	0.415	1.448
H13	-1.363	1.415	-0.037
Cl14	-3.071	-0.246	-0.215

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1024	1.1010	1.1057	1.5393	2.1860	2.7642	2.5643	2.7382	2.8193	3.9438	4.2504	4.3415	5.3290
H2	1.1024		1.7902	1.7923	2.1872	3.1011	2.9855	2.8094	3.0704	2.6156	4.2699	4.8132	4.5626	5.4676
H3	1.1010	1.7902		1.7921	2.1896	2.5190	2.9253	3.5214	3.7573	3.8189	4.7579	4.9397	5.0390	6.2863
H4	1.1057	1.7923	1.7921		2.1724	2.5382	3.7539	2.8167	2.5336	3.1933	4.2212	4.4113	4.8499	5.3983
C5	1.5393	2.1872	2.1896	2.1724		1.1005	1.8573	1.5448	2.1497	2.1799	2.5759	2.8371	2.9069	4.1972
H6	2.1860	3.1011	2.5190	2.5382	1.1005		2.3770	2.1921	2.5528	3.0962	2.7753	2.5891	3.1852	4.4730
Cl7	2.7642	2.9855	2.9253	3.7539	1.8573	2.3770		2.7910	3.7576	2.9702	3.2530	3.6472	2.8938	4.9449
C8	2.5643	2.8094	3.5214	2.8167	1.5448	2.1921	2.7910		1.1053	1.1020	1.5400	2.2019	2.2009	2.7757
H9	2.7382	3.0704	3.7573	2.5336	2.1497	2.5528	3.7576	1.1053		1.7803	2.1663	2.5412	3.0947	2.9114
H10	2.8193	2.6156	3.8189	3.1933	2.1799	3.0962	2.9702	1.1020	1.7803		2.1790	3.1060	2.5263	2.9759
C11	3.9438	4.2699	4.7579	4.2212	2.5759	2.7753	3.2530	1.5400	2.1663	2.1790		1.0999	1.0971	1.8356
H12	4.2504	4.8132	4.9397	4.4113	2.8371	2.5891	3.6472	2.2019	2.5412	3.1060	1.0999		1.7953	2.3889
H13	4.3415	4.5626	5.0390	4.8499	2.9069	3.1852	2.8938	2.2009	3.0947	2.5263	1.0971	1.7953		2.3894
Cl14	5.3290	5.4676	6.2863	5.3983	4.1972	4.4730	4.9449	2.7757	2.9114	2.9759	1.8356	2.3889	2.3894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.703	C1	C5	Cl7	108.578
C1	C5	C8	112.491	H2	C1	H3	108.671
H2	C1	H4	108.519	H2	C1	C5	110.693
H3	C1	H4	108.598	H3	C1	C5	110.963
H4	C1	C5	109.336	C5	C8	H9	107.253
C5	C8	H10	109.763	C5	C8	C11	113.238
H6	C5	Cl7	104.001	H6	C5	C8	110.806
Cl7	C5	C8	109.899	C8	C11	H12	111.964
C8	C11	H13	112.051	C8	C11	Cl14	110.320
H9	C8	H10	107.523	H9	C8	C11	108.842
H10	C8	C11	110.024	H12	C11	H13	109.602
H12	C11	Cl14	106.212	H13	C11	Cl14	106.381

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

using model chemistry: B3LYP/CEP-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
1	C	-0.373
2	H	0.161
3	H	0.200
4	H	0.139
5	C	-0.201
6	H	0.192
7	Cl	-0.190
8	C	-0.203
9	H	0.140
10	H	0.183
11	C	-0.278
12	H	0.179
13	H	0.203
14	Cl	-0.152

	x	y	z	Total
	1.656	-1.650	1.186	2.621
CHELPG
AIM
ESP

	x	y	z
x	11.679	0.770	0.300
y	0.770	9.565	-0.235
z	0.300	-0.235	7.053

<r²>	217.170
(<r²>)^1/2	14.737

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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