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	hartrees
Energy at 0K	-1072.466162
Energy at 298.15K	-1072.475272
Nuclear repulsion energy	357.361906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3065	1.18
2	A	3148	3020	16.36
3	A	3140	3012	15.11
4	A	3132	3004	9.97
5	A	3123	2996	2.52
6	A	3107	2980	0.41
7	A	3066	2942	10.39
8	A	3060	2936	14.17
9	A	1565	1501	11.09
10	A	1558	1495	10.53
11	A	1529	1467	3.89
12	A	1524	1463	16.57
13	A	1460	1401	12.44
14	A	1407	1350	0.45
15	A	1372	1316	4.41
16	A	1361	1306	2.68
17	A	1330	1276	6.48
18	A	1274	1222	5.28
19	A	1236	1186	10.28
20	A	1137	1091	0.77
21	A	1124	1079	3.91
22	A	1082	1038	2.05
23	A	1027	985	0.10
24	A	972	933	16.18
25	A	842	807	23.89
26	A	837	803	1.37
27	A	724	695	39.32
28	A	658	631	48.63
29	A	472	453	1.63
30	A	388	372	1.50
31	A	299	287	0.13
32	A	245	235	0.40
33	A	223	214	2.93
34	A	193	186	3.56
35	A	116	111	3.99
36	A	101	97	1.43

Atom	x (Å)	y (Å)	z (Å)
H1	0.768	0.966	1.506
H2	-1.163	-1.773	-0.203
H3	-0.956	-0.910	1.354
C4	-1.009	-0.802	0.268
H5	0.171	0.023	-1.350
Cl6	1.603	-1.340	-0.028
C7	0.252	-0.124	-0.270
C8	0.595	1.183	0.444
H9	2.702	1.261	-0.099
H10	2.011	2.830	0.371
H11	1.631	2.137	-1.219
C12	1.812	1.895	-0.164
H13	-0.290	1.829	0.372
Cl14	-2.472	0.207	-0.113

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7621	2.5531	2.7954	3.0666	2.8937	2.1468	1.0976	2.5303	2.5117	3.0886	2.1776	1.7750	3.7011
H2	3.7621		1.7915	1.0907	2.5146	2.8050	2.1739	3.4994	4.9142	5.6211	4.9117	4.7231	3.7507	2.3756
H3	2.5531	1.7915		1.0919	3.0746	2.9406	2.1710	2.7594	4.4950	4.8749	4.7534	4.2234	2.9852	2.3867
C4	2.7954	1.0907	1.0919		2.1662	2.6833	1.5290	2.5574	4.2608	4.7247	4.2205	3.9262	2.7290	1.8179
H5	3.0666	2.5146	3.0746	2.1662		2.3782	1.0934	2.1780	3.0820	3.7722	2.5719	2.7573	2.5375	2.9246
Cl6	2.8937	2.8050	2.9406	2.6833	2.3782		1.8341	2.7579	2.8244	4.2096	3.6753	3.2453	3.7134	4.3601
C7	2.1468	2.1739	2.1710	1.5290	1.0934	1.8341		1.5280	2.8192	3.4978	2.8130	2.5538	2.1258	2.7486
C8	1.0976	3.4994	2.7594	2.5574	2.1780	2.7579	1.5280		2.1770	2.1740	2.1791	1.5356	1.0982	3.2666
H9	2.5303	4.9142	4.4950	4.2608	3.0820	2.8244	2.8192	2.1770		1.7779	1.7797	1.0950	3.0813	5.2802
H10	2.5117	5.6211	4.8749	4.7247	3.7722	4.2096	3.4978	2.1740	1.7779		1.7760	1.0956	2.5099	5.2174
H11	3.0886	4.9117	4.7534	4.2205	2.5719	3.6753	2.8130	2.1791	1.7797	1.7760		1.0969	2.5127	4.6672
C12	2.1776	4.7231	4.2234	3.9262	2.7573	3.2453	2.5538	1.5356	1.0950	1.0956	1.0969		2.1699	4.6050
H13	1.7750	3.7507	2.9852	2.7290	2.5375	3.7134	2.1258	1.0982	3.0813	2.5099	2.5127	2.1699		2.7620
Cl14	3.7011	2.3756	2.3867	1.8179	2.9246	4.3601	2.7486	3.2666	5.2802	5.2174	4.6672	4.6050	2.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.593	H1	C8	C12	110.475
H1	C8	H13	107.875	H2	C4	H3	110.337
H2	C4	C7	111.057	H2	C4	Cl14	106.842
H3	C4	C7	110.761	H3	C4	Cl14	107.586
C4	C7	H5	110.285	C4	C7	Cl6	105.496
C4	C7	C8	113.562	H5	C7	Cl6	105.868
H5	C7	C8	111.294	Cl6	C7	C8	109.895
C7	C4	Cl14	110.123	C7	C8	C12	112.939
C7	C8	H13	106.949	C8	C12	H9	110.578
C8	C12	H10	110.303	C8	C12	H11	110.630
H9	C12	H10	108.500	H9	C12	H11	108.568
H10	C12	H11	108.188	C12	C8	H13	109.826

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

using model chemistry: B3PW91/3-21G*

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	0.234
2	H	0.288
3	H	0.280
4	C	-0.509
5	H	0.286
6	Cl	-0.044
7	C	-0.362
8	C	-0.430
9	H	0.237
10	H	0.220
11	H	0.213
12	C	-0.620
13	H	0.257
14	Cl	-0.051

	x	y	z	Total
	0.302	0.638	0.234	0.744
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>	323.768
(<r²>)^1/2	17.994

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

using model chemistry: B3PW91/3-21G*

States and conformations

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