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	hartrees
Energy at 0K	-1077.722440
Energy at 298.15K	-1077.731501
Nuclear repulsion energy	350.805997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3047	7.87
2	A	3154	3024	19.03
3	A	3134	3004	25.91
4	A	3116	2987	15.68
5	A	3106	2978	10.93
6	A	3096	2968	3.71
7	A	3062	2936	22.00
8	A	3057	2930	5.36
9	A	1508	1445	4.74
10	A	1500	1438	6.18
11	A	1498	1436	8.00
12	A	1480	1419	1.79
13	A	1419	1360	8.70
14	A	1403	1345	14.03
15	A	1351	1295	7.34
16	A	1335	1280	13.04
17	A	1297	1244	22.56
18	A	1277	1224	18.03
19	A	1194	1144	6.01
20	A	1138	1091	9.43
21	A	1127	1080	3.73
22	A	1079	1035	2.11
23	A	1040	997	17.57
24	A	966	926	2.39
25	A	922	884	6.58
26	A	784	751	13.76
27	A	762	730	35.12
28	A	630	604	33.13
29	A	432	414	2.45
30	A	407	390	5.43
31	A	335	321	3.20
32	A	256	245	0.38
33	A	240	231	0.23
34	A	148	142	2.43
35	A	119	114	1.01
36	A	74	71	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.170	1.507	-0.104
H2	-2.201	1.531	-1.194
H3	-3.178	1.325	0.265
H4	-1.845	2.487	0.253
C5	-1.213	0.443	0.383
H6	-1.218	0.395	1.473
Cl7	-1.829	-1.186	-0.137
C8	0.202	0.646	-0.131
H9	0.514	1.657	0.148
H10	0.203	0.601	-1.222
C11	1.194	-0.350	0.427
H12	1.227	-0.320	1.515
H13	0.972	-1.363	0.105
Cl14	2.855	0.022	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0907	1.0892	1.0927	1.5114	2.1509	2.7144	2.5224	2.6996	2.7752	3.8780	4.1827	4.2606	5.2394
H2	1.0907		1.7675	1.7705	2.1556	3.0604	2.9390	2.7722	3.0314	2.5781	4.2057	4.7451	4.4873	5.3797
H3	1.0892	1.7675		1.7684	2.1581	2.4836	2.8793	3.4700	3.7091	3.7645	4.6849	4.8662	4.9482	6.1861
H4	1.0927	1.7705	1.7684		2.1440	2.5016	3.6939	2.7793	2.5030	3.1511	4.1607	4.3488	4.7735	5.3221
C5	1.5114	2.1556	2.1581	2.1440		1.0909	1.8172	1.5182	2.1240	2.1462	2.5339	2.7958	2.8484	4.1232
H6	2.1509	3.0604	2.4836	2.5016	1.0909		2.3373	2.1560	2.5191	3.0536	2.7321	2.5478	3.1239	4.3980
Cl7	2.7144	2.9390	2.8793	3.6939	1.8172	2.3373		2.7349	3.6952	2.9160	3.1866	3.5800	2.8173	4.8372
C8	2.5224	2.7722	3.4700	2.7793	1.5182	2.1560	2.7349		1.0943	1.0924	1.5123	2.1666	2.1653	2.7260
H9	2.6996	3.0314	3.7091	2.5030	2.1240	2.5191	3.6952	1.0943		1.7579	2.1368	2.5071	3.0554	2.8704
H10	2.7752	2.5781	3.7645	3.1511	2.1462	3.0536	2.9160	1.0924	1.7579		2.1457	3.0641	2.4927	2.9202
C11	3.8780	4.2057	4.6849	4.1607	2.5339	2.7321	3.1866	1.5123	2.1368	2.1457		1.0889	1.0865	1.7955
H12	4.1827	4.7451	4.8662	4.3488	2.7958	2.5478	3.5800	2.1666	2.5071	3.0641	1.0889		1.7719	2.3496
H13	4.2606	4.4873	4.9482	4.7735	2.8484	3.1239	2.8173	2.1653	3.0554	2.4927	1.0865	1.7719		2.3507
Cl14	5.2394	5.3797	6.1861	5.3221	4.1232	4.3980	4.8372	2.7260	2.8704	2.9202	1.7955	2.3496	2.3507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.446	C1	C5	Cl7	108.923
C1	C5	C8	112.734	H2	C1	H3	108.357
H2	C1	H4	108.364	H2	C1	C5	110.832
H3	C1	H4	108.290	H3	C1	C5	111.125
H4	C1	C5	109.789	C5	C8	H9	107.675
C5	C8	H10	109.513	C5	C8	C11	113.469
H6	C5	Cl7	104.164	H6	C5	C8	110.377
Cl7	C5	C8	109.839	C8	C11	H12	111.761
C8	C11	H13	111.814	C8	C11	Cl14	110.702
H9	C8	H10	107.009	H9	C8	C11	109.068
H10	C8	C11	109.881	H12	C11	H13	109.085
H12	C11	Cl14	106.508	H13	C11	Cl14	106.708

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

using model chemistry: B1B95/6-311G*

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	-0.615
2	H	0.242
3	H	0.251
4	H	0.230
5	C	-0.360
6	H	0.273
7	Cl	-0.085
8	C	-0.422
9	H	0.252
10	H	0.262
11	C	-0.510
12	H	0.267
13	H	0.298
14	Cl	-0.084

	x	y	z	Total
	-1.397	1.810	1.062	2.521
CHELPG
AIM
ESP

	x	y	z
x	12.052	0.443	-0.296
y	0.443	9.806	0.148
z	-0.296	0.148	7.547

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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