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	hartrees
Energy at 0K	-1072.242048
Energy at 298.15K	-1072.251089
Nuclear repulsion energy	353.236197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3109	0.25
2	A	3167	3044	4.54
3	A	3152	3030	0.50
4	A	3150	3028	9.82
5	A	3137	3015	20.54
6	A	3109	2988	1.00
7	A	3066	2947	10.30
8	A	3063	2944	11.88
9	A	1565	1504	11.20
10	A	1558	1497	11.88
11	A	1527	1468	5.45
12	A	1518	1459	16.59
13	A	1461	1404	13.06
14	A	1415	1360	0.48
15	A	1370	1317	3.51
16	A	1351	1298	3.54
17	A	1301	1251	6.76
18	A	1257	1208	3.02
19	A	1209	1162	17.70
20	A	1142	1098	1.95
21	A	1111	1067	4.46
22	A	1090	1048	1.42
23	A	1034	994	0.17
24	A	961	924	15.63
25	A	839	806	3.28
26	A	833	800	25.30
27	A	681	654	35.15
28	A	631	606	65.97
29	A	472	454	2.23
30	A	374	359	2.20
31	A	287	276	0.19
32	A	245	236	0.33
33	A	216	208	3.68
34	A	188	181	5.80
35	A	115	111	5.03
36	A	103	99	2.46

Atom	x (Å)	y (Å)	z (Å)
H1	0.745	0.969	1.504
H2	-1.113	-1.807	-0.233
H3	-0.921	-0.957	1.348
C4	-0.957	-0.851	0.264
H5	0.173	0.030	-1.362
Cl6	1.683	-1.318	-0.028
C7	0.236	-0.098	-0.280
C8	0.557	1.197	0.447
H9	2.649	1.322	-0.130
H10	1.944	2.870	0.393
H11	1.546	2.212	-1.208
C12	1.750	1.946	-0.163
H13	-0.346	1.820	0.393
Cl14	-2.517	0.163	-0.108

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7650	2.5513	2.7839	3.0698	2.9084	2.1400	1.0972	2.5338	2.5069	3.0890	2.1785	1.7744	3.7273
H2	3.7650		1.8049	1.0882	2.5098	2.8458	2.1777	3.5033	4.8940	5.6217	4.9160	4.7207	3.7594	2.4222
H3	2.5513	1.8049		1.0894	3.0838	2.9672	2.1736	2.7628	4.4856	4.8744	4.7598	4.2242	2.9920	2.4336
C4	2.7839	1.0882	1.0894		2.1671	2.6972	1.5124	2.5537	4.2289	4.7200	4.2207	3.9163	2.7433	1.8975
H5	3.0698	2.5098	3.0838	2.1671		2.4236	1.0913	2.1869	3.0525	3.7789	2.5826	2.7561	2.5601	2.9706
Cl6	2.9084	2.8458	2.9672	2.6972	2.4236		1.9093	2.7955	2.8129	4.2166	3.7237	3.2675	3.7602	4.4543
C7	2.1400	2.1777	2.1736	1.5124	1.0913	1.9093		1.5189	2.8035	3.4892	2.8126	2.5462	2.1140	2.7709
C8	1.0972	3.5033	2.7628	2.5537	2.1869	2.7955	1.5189		2.1732	2.1735	2.1790	1.5352	1.0989	3.2910
H9	2.5338	4.8940	4.4856	4.2289	3.0525	2.8129	2.8035	2.1732		1.7790	1.7800	1.0948	3.0804	5.2944
H10	2.5069	5.6217	4.8744	4.7200	3.7789	4.2166	3.4892	2.1735	1.7790		1.7761	1.0953	2.5188	5.2419
H11	3.0890	4.9160	4.7598	4.2207	2.5826	3.7237	2.8126	2.1790	1.7800	1.7761		1.0968	2.5094	4.6814
C12	2.1785	4.7207	4.2242	3.9163	2.7561	3.2675	2.5462	1.5352	1.0948	1.0953	1.0968		2.1720	4.6250
H13	1.7744	3.7594	2.9920	2.7433	2.5601	3.7602	2.1140	1.0989	3.0804	2.5188	2.5094	2.1720		2.7770
Cl14	3.7273	2.4222	2.4336	1.8975	2.9706	4.4543	2.7709	3.2910	5.2944	5.2419	4.6814	4.6250	2.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.700	H1	C8	C12	110.592
H1	C8	H13	107.794	H2	C4	H3	111.964
H2	C4	C7	112.708	H2	C4	Cl14	105.194
H3	C4	C7	112.301	H3	C4	Cl14	105.937
C4	C7	H5	111.647	C4	C7	Cl6	103.437
C4	C7	C8	114.796	H5	C7	Cl6	104.417
H5	C7	C8	112.790	Cl6	C7	C8	108.731
C7	C4	Cl14	108.169	C7	C8	C12	112.956
C7	C8	H13	106.611	C8	C12	H9	110.320
C8	C12	H10	110.312	C8	C12	H11	110.656
H9	C12	H10	108.644	H9	C12	H11	108.617
H10	C12	H11	108.227	C12	C8	H13	109.985

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	0.239
2	H	0.302
3	H	0.294
4	C	-0.549
5	H	0.298
6	Cl	-0.035
7	C	-0.406
8	C	-0.424
9	H	0.241
10	H	0.222
11	H	0.215
12	C	-0.621
13	H	0.263
14	Cl	-0.040

	x	y	z	Total
	0.361	0.752	0.258	0.873
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>	330.845
(<r²>)^1/2	18.189

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-)