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	hartrees
Energy at 0K	-1077.571200
Energy at 298.15K	-1077.580381
HF Energy	-1077.571200
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3043	3.04
2	A	3170	3007	19.67
3	A	3156	2994	35.13
4	A	3145	2983	8.56
5	A	3137	2975	2.66
6	A	3124	2964	1.76
7	A	3081	2922	17.79
8	A	3078	2920	17.67
9	A	1543	1464	7.74
10	A	1540	1460	9.33
11	A	1525	1446	5.43
12	A	1519	1440	4.87
13	A	1459	1384	4.48
14	A	1437	1363	0.42
15	A	1374	1303	4.05
16	A	1356	1286	1.78
17	A	1333	1264	13.72
18	A	1282	1216	11.50
19	A	1234	1171	11.66
20	A	1152	1093	0.95
21	A	1129	1071	1.68
22	A	1090	1034	4.60
23	A	1057	1003	0.68
24	A	980	929	10.70
25	A	861	816	9.52
26	A	841	798	6.14
27	A	773	733	53.89
28	A	689	653	37.09
29	A	474	450	2.10
30	A	398	377	1.50
31	A	303	287	0.06
32	A	256	242	0.29
33	A	225	213	3.30
34	A	196	186	3.76
35	A	121	115	3.98
36	A	99	94	1.32

Atom	x (Å)	y (Å)	z (Å)
H1	0.806	0.984	1.508
H2	-1.181	-1.744	-0.180
H3	-0.985	-0.880	1.363
C4	-1.023	-0.768	0.278
H5	0.173	0.022	-1.327
Cl6	1.566	-1.371	-0.033
C7	0.257	-0.124	-0.248
C8	0.638	1.182	0.443
H9	2.752	1.268	-0.079
H10	2.037	2.833	0.336
H11	1.686	2.092	-1.231
C12	1.851	1.881	-0.169
H13	-0.232	1.845	0.376
Cl14	-2.472	0.227	-0.119

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7735	2.5884	2.8153	3.0602	2.9150	2.1471	1.0968	2.5278	2.5118	3.0834	2.1700	1.7613	3.7364
H2	3.7735		1.7796	1.0896	2.5044	2.7762	2.1678	3.5019	4.9556	5.6191	4.9035	4.7259	3.7543	2.3568
H3	2.5884	1.7796		1.0915	3.0651	2.9494	2.1700	2.7811	4.5456	4.8960	4.7641	4.2437	2.9946	2.3729
C4	2.8153	1.0896	1.0915		2.1525	2.6759	1.5264	2.5674	4.3043	4.7260	4.2187	3.9338	2.7324	1.8020
H5	3.0602	2.5044	3.0651	2.1525		2.3565	1.0930	2.1669	3.1244	3.7606	2.5656	2.7589	2.5277	2.9153
Cl6	2.9150	2.7762	2.9494	2.6759	2.3565		1.8200	2.7578	2.8937	4.2462	3.6658	3.2667	3.7071	4.3429
C7	2.1471	2.1678	2.1700	1.5264	1.0930	1.8200		1.5258	2.8621	3.5003	2.8142	2.5621	2.1227	2.7544
C8	1.0968	3.5019	2.7811	2.5674	2.1669	2.7578	1.5258		2.1793	2.1662	2.1742	1.5271	1.0960	3.3013
H9	2.5278	4.9556	4.5456	4.3043	3.1244	2.8937	2.8621	2.1793		1.7702	1.7725	1.0935	3.0735	5.3269
H10	2.5118	5.6191	4.8960	4.7260	3.7606	4.2462	3.5003	2.1662	1.7702		1.7690	1.0939	2.4749	5.2273
H11	3.0834	4.9035	4.7641	4.2187	2.5656	3.6658	2.8142	2.1742	1.7725	1.7690		1.0957	2.5145	4.6908
C12	2.1700	4.7259	4.2437	3.9338	2.7589	3.2667	2.5621	1.5271	1.0935	1.0939	1.0957		2.1532	4.6283
H13	1.7613	3.7543	2.9946	2.7324	2.5277	3.7071	2.1227	1.0960	3.0735	2.4749	2.5145	2.1532		2.8070
Cl14	3.7364	2.3568	2.3729	1.8020	2.9153	4.3429	2.7544	3.3013	5.3269	5.2273	4.6908	4.6283	2.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.805	H1	C8	C12	110.511
H1	C8	H13	106.878	H2	C4	H3	109.361
H2	C4	C7	110.818	H2	C4	Cl14	106.571
H3	C4	C7	110.878	H3	C4	Cl14	107.638
C4	C7	H5	109.402	C4	C7	Cl6	105.859
C4	C7	C8	114.522	H5	C7	Cl6	105.244
H5	C7	C8	110.589	Cl6	C7	C8	110.725
C7	C4	Cl14	111.424	C7	C8	C12	114.122
C7	C8	H13	106.981	C8	C12	H9	111.457
C8	C12	H10	110.382	C8	C12	H11	110.914
H9	C12	H10	108.049	H9	C12	H11	108.127
H10	C12	H11	107.780	C12	C8	H13	109.241

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: wB97X-D/6-31G*

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	H	0.177
2	H	0.238
3	H	0.227
4	C	-0.400
5	H	0.224
6	Cl	-0.078
7	C	-0.239
8	C	-0.298
9	H	0.188
10	H	0.175
11	H	0.167
12	C	-0.503
13	H	0.195
14	Cl	-0.073

	x	y	z	Total
	0.318	0.653	0.259	0.772
CHELPG
AIM
ESP

	x	y	z
x	10.927	-1.121	0.259
y	-1.121	9.339	-0.162
z	0.259	-0.162	7.123

<r²>	322.741
(<r²>)^1/2	17.965

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)