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	hartrees
Energy at 0K	-1077.565419
Energy at 298.15K	-1077.574446
Nuclear repulsion energy	353.812106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3094	1.69
2	A	3169	3022	17.56
3	A	3165	3018	13.41
4	A	3157	3011	7.08
5	A	3154	3008	17.63
6	A	3113	2969	3.07
7	A	3070	2928	24.03
8	A	3066	2924	9.80
9	A	1549	1477	12.12
10	A	1540	1469	10.22
11	A	1519	1449	3.54
12	A	1515	1444	13.98
13	A	1461	1393	8.87
14	A	1428	1362	0.70
15	A	1373	1310	5.45
16	A	1348	1286	0.92
17	A	1317	1256	8.20
18	A	1264	1206	6.86
19	A	1218	1162	15.96
20	A	1166	1112	1.91
21	A	1117	1065	2.85
22	A	1100	1049	1.57
23	A	1071	1022	0.30
24	A	973	928	14.44
25	A	849	809	4.68
26	A	835	796	20.00
27	A	696	663	42.42
28	A	630	600	61.83
29	A	467	445	2.50
30	A	374	357	2.43
31	A	286	273	0.22
32	A	239	228	0.76
33	A	216	206	2.70
34	A	188	179	6.30
35	A	120	115	5.00
36	A	94	89	2.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.748	0.997	1.501
H2	-1.124	-1.784	-0.207
H3	-0.943	-0.927	1.354
C4	-0.974	-0.821	0.271
H5	0.180	0.026	-1.346
Cl6	1.657	-1.339	-0.030
C7	0.240	-0.097	-0.264
C8	0.582	1.202	0.437
H9	2.686	1.322	-0.088
H10	1.960	2.871	0.364
H11	1.613	2.163	-1.218
C12	1.781	1.930	-0.162
H13	-0.311	1.836	0.371
Cl14	-2.516	0.175	-0.112

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7625	2.5657	2.7892	3.0610	2.9367	2.1375	1.0960	2.5268	2.5048	3.0825	2.1685	1.7614	3.7323
H2	3.7625		1.7904	1.0864	2.5043	2.8223	2.1702	3.4990	4.9169	5.6132	4.9091	4.7156	3.7554	2.4052
H3	2.5657	1.7904		1.0881	3.0751	2.9749	2.1691	2.7745	4.5063	4.8818	4.7645	4.2285	2.9997	2.4155
C4	2.7892	1.0864	1.0881		2.1591	2.6985	1.5109	2.5570	4.2558	4.7163	4.2209	3.9169	2.7400	1.8751
H5	3.0610	2.5043	3.0751	2.1591		2.4033	1.0906	2.1735	3.0892	3.7667	2.5772	2.7555	2.5428	2.9678
Cl6	2.9367	2.8223	2.9749	2.6985	2.4033		1.8986	2.7979	2.8528	4.2387	3.6983	3.2734	3.7568	4.4398
C7	2.1375	2.1702	2.1691	1.5109	1.0906	1.8986		1.5152	2.8332	3.4875	2.8120	2.5485	2.1081	2.7731
C8	1.0960	3.4990	2.7745	2.5570	2.1735	2.7979	1.5152		2.1717	2.1657	2.1744	1.5253	1.0973	3.3094
H9	2.5268	4.9169	4.5063	4.2558	3.0892	2.8528	2.8332	2.1717		1.7695	1.7708	1.0926	3.0750	5.3265
H10	2.5048	5.6132	4.8818	4.7163	3.7667	4.2387	3.4875	2.1657	1.7695		1.7672	1.0927	2.4956	5.2465
H11	3.0825	4.9091	4.7645	4.2209	2.5772	3.6983	2.8120	2.1744	1.7708	1.7672		1.0946	2.5170	4.7143
C12	2.1685	4.7156	4.2285	3.9169	2.7555	3.2734	2.5485	1.5253	1.0926	1.0927	1.0946		2.1609	4.6416
H13	1.7614	3.7554	2.9997	2.7400	2.5428	3.7568	2.1081	1.0973	3.0750	2.4956	2.5170	2.1609		2.8025
Cl14	3.7323	2.4052	2.4155	1.8751	2.9678	4.4398	2.7731	3.3094	5.3265	5.2465	4.7143	4.6416	2.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.833	H1	C8	C12	110.567
H1	C8	H13	106.852	H2	C4	H3	110.840
H2	C4	C7	112.315	H2	C4	Cl14	105.503
H3	C4	C7	112.128	H3	C4	Cl14	106.146
C4	C7	H5	111.157	C4	C7	Cl6	104.066
C4	C7	C8	115.345	H5	C7	Cl6	103.710
H5	C7	C8	112.016	Cl6	C7	C8	109.573
C7	C4	Cl14	109.499	C7	C8	C12	113.895
C7	C8	H13	106.498	C8	C12	H9	111.024
C8	C12	H10	110.539	C8	C12	H11	111.116
H9	C12	H10	108.134	H9	C12	H11	108.116
H10	C12	H11	107.787	C12	C8	H13	109.888

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

using model chemistry: B1B95/6-31G

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	0.243
3	H	0.235
4	C	-0.448
5	H	0.236
6	Cl	-0.039
7	C	-0.332
8	C	-0.280
9	H	0.182
10	H	0.164
11	H	0.158
12	C	-0.460
13	H	0.198
14	Cl	-0.034

	x	y	z	Total
	0.341	0.785	0.269	0.897
CHELPG
AIM
ESP

	x	y	z
x	11.416	-1.649	0.340
y	-1.649	9.112	-0.207
z	0.340	-0.207	6.580

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

States and conformations

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