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	hartrees
Energy at 0K	-1077.668603
Energy at 298.15K	-1077.677638
Nuclear repulsion energy	347.177389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3060	3.76
2	A	3141	3029	16.67
3	A	3119	3007	24.59
4	A	3106	2995	14.42
5	A	3097	2986	5.07
6	A	3087	2977	1.57
7	A	3050	2941	24.21
8	A	3043	2934	4.32
9	A	1503	1449	4.37
10	A	1499	1446	4.29
11	A	1493	1440	9.75
12	A	1483	1430	0.95
13	A	1421	1370	5.94
14	A	1398	1348	12.40
15	A	1348	1300	8.00
16	A	1326	1279	11.59
17	A	1286	1240	18.65
18	A	1276	1230	27.81
19	A	1181	1139	7.97
20	A	1126	1086	9.45
21	A	1115	1075	1.49
22	A	1065	1027	3.07
23	A	1024	987	15.04
24	A	962	927	2.29
25	A	913	881	7.60
26	A	786	758	8.44
27	A	737	710	40.18
28	A	607	585	36.92
29	A	440	424	3.42
30	A	406	391	6.50
31	A	338	326	4.02
32	A	252	243	0.39
33	A	241	232	0.27
34	A	152	147	2.36
35	A	116	112	1.43
36	A	77	74	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	1.531	-0.103
H2	-2.216	1.560	-1.196
H3	-3.192	1.355	0.272
H4	-1.842	2.509	0.259
C5	-1.221	0.452	0.382
H6	-1.227	0.402	1.474
Cl7	-1.862	-1.197	-0.136
C8	0.205	0.648	-0.135
H9	0.518	1.660	0.153
H10	0.209	0.607	-1.229
C11	1.204	-0.357	0.426
H12	1.238	-0.330	1.517
H13	0.986	-1.373	0.098
Cl14	2.890	0.018	-0.144

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0941	1.0926	1.0964	1.5233	2.1614	2.7468	2.5441	2.7138	2.7987	3.9116	4.2155	4.3011	5.2917
H2	1.0941		1.7746	1.7772	2.1700	3.0742	2.9750	2.7967	3.0504	2.6060	4.2432	4.7813	4.5310	5.4367
H3	1.0926	1.7746		1.7753	2.1703	2.4925	2.9066	3.4935	3.7241	3.7920	4.7200	4.8997	4.9925	6.2409
H4	1.0964	1.7772	1.7753		2.1525	2.5086	3.7271	2.7946	2.5105	3.1687	4.1859	4.3732	4.8054	5.3629
C5	1.5233	2.1700	2.1703	2.1525		1.0936	1.8430	1.5303	2.1307	2.1604	2.5572	2.8188	2.8778	4.1678
H6	2.1614	3.0742	2.4925	2.5086	1.0936		2.3569	2.1685	2.5251	3.0685	2.7547	2.5717	3.1535	4.4408
Cl7	2.7468	2.9750	2.9066	3.7271	1.8430	2.3569		2.7713	3.7300	2.9566	3.2286	3.6186	2.8633	4.9053
C8	2.5441	2.7967	3.4935	2.7946	1.5303	2.1685	2.7713		1.0974	1.0953	1.5240	2.1794	2.1790	2.7577
H9	2.7138	3.0504	3.7241	2.5105	2.1307	2.5251	3.7300	1.0974		1.7646	2.1482	2.5176	3.0693	2.9001
H10	2.7987	2.6060	3.7920	3.1687	2.1604	3.0685	2.9566	1.0953	1.7646		2.1585	3.0785	2.5070	2.9515
C11	3.9116	4.2432	4.7200	4.1859	2.5572	2.7547	3.2286	1.5240	2.1482	2.1585		1.0920	1.0893	1.8189
H12	4.2155	4.7813	4.8997	4.3732	2.8188	2.5717	3.6186	2.1794	2.5176	3.0785	1.0920		1.7790	2.3688
H13	4.3011	4.5310	4.9925	4.8054	2.8778	3.1535	2.8633	2.1790	3.0693	2.5070	1.0893	1.7790		2.3705
Cl14	5.2917	5.4367	6.2409	5.3629	4.1678	4.4408	4.9053	2.7577	2.9001	2.9515	1.8189	2.3688	2.3705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.288	C1	C5	Cl7	108.995
C1	C5	C8	112.853	H2	C1	H3	108.495
H2	C1	H4	108.455	H2	C1	C5	110.945
H3	C1	H4	108.390	H3	C1	C5	111.056
H4	C1	C5	109.424	C5	C8	H9	107.211
C5	C8	H10	109.629	C5	C8	C11	113.707
H6	C5	Cl7	103.811	H6	C5	C8	110.370
Cl7	C5	C8	110.135	C8	C11	H12	111.780
C8	C11	H13	111.910	C8	C11	Cl14	110.860
H9	C8	H10	107.167	H9	C8	C11	108.980
H10	C8	C11	109.907	H12	C11	H13	109.293
H12	C11	Cl14	106.229	H13	C11	Cl14	106.478

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.596	-0.352
2	H	0.167	0.111
3	H	0.170	0.119
4	H	0.154	0.108
5	C	0.105	0.109
6	H	0.184	0.083
7	Cl	-0.122	-0.224
8	C	-0.327	0.065
9	H	0.165	0.042
10	H	0.178	0.052
11	C	-0.448	-0.196
12	H	0.187	0.128
13	H	0.212	0.139
14	Cl	-0.029	-0.184

	x	y	z	Total
	-1.428	1.832	1.092	2.567
CHELPG
AIM
ESP	-1.460	1.888	1.166	2.657

	x	y	z
x	12.951	0.379	-0.229
y	0.379	10.773	0.073
z	-0.229	0.073	8.761

<r²>	373.468
(<r²>)^1/2	19.325

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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