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	hartrees
Energy at 0K	-1077.418484
Energy at 298.15K	-1077.427477
Nuclear repulsion energy	352.297835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3100	1.79
2	A	3160	3027	18.88
3	A	3157	3024	10.22
4	A	3150	3017	3.56
5	A	3143	3010	24.53
6	A	3102	2971	3.50
7	A	3060	2931	23.44
8	A	3056	2926	11.48
9	A	1549	1483	12.17
10	A	1541	1476	10.70
11	A	1521	1457	3.50
12	A	1516	1452	14.20
13	A	1462	1400	9.17
14	A	1426	1366	0.52
15	A	1372	1314	4.72
16	A	1345	1288	1.21
17	A	1317	1261	9.54
18	A	1265	1212	6.53
19	A	1220	1169	15.56
20	A	1162	1113	1.95
21	A	1117	1070	2.57
22	A	1098	1052	2.38
23	A	1064	1019	0.29
24	A	975	934	14.86
25	A	846	810	1.25
26	A	835	800	23.55
27	A	690	661	39.76
28	A	621	595	66.38
29	A	469	449	2.43
30	A	375	360	2.74
31	A	284	272	0.27
32	A	240	230	0.41
33	A	213	204	3.87
34	A	184	176	5.79
35	A	111	106	4.98
36	A	94	90	2.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.777	0.998	1.507
H2	-1.127	-1.783	-0.199
H3	-0.953	-0.919	1.363
C4	-0.976	-0.816	0.278
H5	0.182	0.028	-1.342
Cl6	1.660	-1.352	-0.034
C7	0.243	-0.095	-0.258
C8	0.596	1.205	0.444
H9	2.700	1.346	-0.102
H10	1.961	2.888	0.359
H11	1.607	2.179	-1.223
C12	1.787	1.944	-0.167
H13	-0.299	1.841	0.393
Cl14	-2.527	0.175	-0.116

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7771	2.5857	2.8065	3.0677	2.9462	2.1438	1.0978	2.5324	2.5089	3.0886	2.1725	1.7633	3.7716
H2	3.7771		1.7931	1.0881	2.5095	2.8248	2.1743	3.5083	4.9443	5.6271	4.9212	4.7308	3.7639	2.4091
H3	2.5857	1.7931		1.0897	3.0816	2.9943	2.1757	2.7841	4.5411	4.8981	4.7785	4.2476	2.9971	2.4208
C4	2.8065	1.0881	1.0897		2.1628	2.7086	1.5145	2.5663	4.2826	4.7286	4.2308	3.9312	2.7447	1.8825
H5	3.0677	2.5095	3.0816	2.1628		2.4088	1.0923	2.1786	3.1011	3.7734	2.5828	2.7616	2.5547	2.9773
Cl6	2.9462	2.8248	2.9943	2.7086	2.4088		1.9083	2.8110	2.8928	4.2695	3.7267	3.3018	3.7708	4.4584
C7	2.1438	2.1743	2.1757	1.5145	1.0923	1.9083		1.5192	2.8534	3.4976	2.8220	2.5595	2.1130	2.7867
C8	1.0978	3.5083	2.7841	2.5663	2.1786	2.8110	1.5192		2.1790	2.1690	2.1799	1.5293	1.0992	3.3358
H9	2.5324	4.9443	4.5411	4.2826	3.1011	2.8928	2.8534	2.1790		1.7716	1.7737	1.0942	3.0803	5.3573
H10	2.5089	5.6271	4.8981	4.7286	3.7734	4.2695	3.4976	2.1690	1.7716		1.7698	1.0948	2.4913	5.2658
H11	3.0886	4.9212	4.7785	4.2308	2.5828	3.7267	2.8220	2.1799	1.7737	1.7698		1.0965	2.5220	4.7259
C12	2.1725	4.7308	4.2476	3.9312	2.7616	3.3018	2.5595	1.5293	1.0942	1.0948	1.0965		2.1623	4.6628
H13	1.7633	3.7639	2.9971	2.7447	2.5547	3.7708	2.1130	1.0992	3.0803	2.4913	2.5220	2.1623		2.8278
Cl14	3.7716	2.4091	2.4208	1.8825	2.9773	4.4584	2.7867	3.3358	5.3573	5.2658	4.7259	4.6628	2.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.944	H1	C8	C12	110.499
H1	C8	H13	106.761	H2	C4	H3	110.844
H2	C4	C7	112.287	H2	C4	Cl14	105.229
H3	C4	C7	112.304	H3	C4	Cl14	105.973
C4	C7	H5	111.096	C4	C7	Cl6	104.030
C4	C7	C8	115.545	H5	C7	Cl6	103.426
H5	C7	C8	112.039	Cl6	C7	C8	109.677
C7	C4	Cl14	109.763	C7	C8	C12	114.193
C7	C8	H13	106.501	C8	C12	H9	111.236
C8	C12	H10	110.399	C8	C12	H11	111.166
H9	C12	H10	108.060	H9	C12	H11	108.120
H10	C12	H11	107.726	C12	C8	H13	109.613

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

using model chemistry: B3PW91/6-31G

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	0.183
2	H	0.248
3	H	0.239
4	C	-0.458
5	H	0.240
6	Cl	-0.045
7	C	-0.324
8	C	-0.291
9	H	0.189
10	H	0.170
11	H	0.164
12	C	-0.481
13	H	0.203
14	Cl	-0.038

	x	y	z	Total
	0.356	0.822	0.296	0.944
CHELPG
AIM
ESP

	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>	333.510
(<r²>)^1/2	18.262

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

using model chemistry: B3PW91/6-31G

States and conformations

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