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	hartrees
Energy at 0K	-1075.114633
Energy at 298.15K	-1075.124036
Nuclear repulsion energy	358.837765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3027	4.13
2	A	3292	2972	23.53
3	A	3279	2960	1.59
4	A	3279	2960	29.50
5	A	3256	2939	41.98
6	A	3244	2928	4.13
7	A	3203	2891	14.40
8	A	3190	2879	31.40
9	A	1635	1476	5.81
10	A	1626	1468	5.60
11	A	1620	1462	5.43
12	A	1613	1456	2.82
13	A	1558	1407	1.96
14	A	1538	1389	0.14
15	A	1473	1330	7.80
16	A	1455	1313	3.75
17	A	1422	1284	14.44
18	A	1367	1234	22.37
19	A	1320	1191	12.22
20	A	1221	1102	0.85
21	A	1202	1085	2.20
22	A	1156	1044	3.91
23	A	1099	992	1.01
24	A	1031	931	7.09
25	A	899	811	12.16
26	A	882	796	3.72
27	A	802	724	65.33
28	A	711	642	67.98
29	A	493	445	2.67
30	A	415	374	2.13
31	A	318	287	0.04
32	A	258	233	0.68
33	A	238	215	3.35
34	A	202	183	3.58
35	A	123	111	4.94
36	A	97	88	1.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.836	0.965	1.500
H2	-1.184	-1.729	-0.159
H3	-0.996	-0.858	1.361
C4	-1.023	-0.762	0.287
H5	0.171	0.019	-1.312
Cl6	1.554	-1.373	-0.037
C7	0.255	-0.125	-0.245
C8	0.647	1.174	0.451
H9	2.745	1.276	-0.111
H10	2.037	2.816	0.340
H11	1.666	2.107	-1.220
C12	1.848	1.879	-0.174
H13	-0.215	1.831	0.408
Cl14	-2.462	0.231	-0.123

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7538	2.5882	2.8126	3.0408	2.8889	2.1382	1.0861	2.5175	2.4929	3.0647	2.1591	1.7463	3.7484
H2	3.7538		1.7620	1.0771	2.4946	2.7639	2.1566	3.4857	4.9469	5.5928	4.8952	4.7130	3.7330	2.3402
H3	2.5882	1.7620		1.0791	3.0459	2.9535	2.1636	2.7666	4.5515	4.8723	4.7474	4.2350	2.9581	2.3536
C4	2.8126	1.0771	1.0791		2.1429	2.6685	1.5236	2.5615	4.3025	4.7081	4.2107	3.9280	2.7186	1.7954
H5	3.0408	2.4946	3.0459	2.1429		2.3405	1.0802	2.1607	3.1064	3.7458	2.5693	2.7508	2.5279	2.8963
Cl6	2.8889	2.7639	2.9535	2.6685	2.3405		1.8134	2.7474	2.9052	4.2333	3.6773	3.2682	3.6874	4.3253
C7	2.1382	2.1566	2.1636	1.5236	1.0802	1.8134		1.5249	2.8605	3.4881	2.8149	2.5612	2.1154	2.7427
C8	1.0861	3.4857	2.7666	2.5615	2.1607	2.7474	1.5249		2.1751	2.1545	2.1686	1.5268	1.0851	3.2988
H9	2.5175	4.9469	4.5515	4.3025	3.1064	2.9052	2.8605	2.1751		1.7538	1.7569	1.0832	3.0568	5.3110
H10	2.4929	5.5928	4.8723	4.7081	3.7458	4.2333	3.4881	2.1545	1.7538		1.7529	1.0847	2.4593	5.2092
H11	3.0647	4.8952	4.7474	4.2107	2.5693	3.6773	2.8149	2.1686	1.7569	1.7529		1.0862	2.5029	4.6646
C12	2.1591	4.7130	4.2350	3.9280	2.7508	3.2682	2.5612	1.5268	1.0832	1.0847	1.0862		2.1443	4.6144
H13	1.7463	3.7330	2.9581	2.7186	2.5279	3.6874	2.1154	1.0851	3.0568	2.4593	2.5029	2.1443		2.8087
Cl14	3.7484	2.3402	2.3536	1.7954	2.8963	4.3253	2.7427	3.2988	5.3110	5.2092	4.6646	4.6144	2.8087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.786	H1	C8	C12	110.301
H1	C8	H13	107.081	H2	C4	H3	109.598
H2	C4	C7	110.865	H2	C4	Cl14	106.408
H3	C4	C7	111.316	H3	C4	Cl14	107.284
C4	C7	H5	109.593	C4	C7	Cl6	105.873
C4	C7	C8	114.332	H5	C7	Cl6	105.136
H5	C7	C8	110.922	Cl6	C7	C8	110.475
C7	C4	Cl14	111.188	C7	C8	C12	114.122
C7	C8	H13	107.080	C8	C12	H9	111.763
C8	C12	H10	110.022	C8	C12	H11	111.057
H9	C12	H10	107.995	H9	C12	H11	108.166
H10	C12	H11	107.695	C12	C8	H13	109.193

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

using model chemistry: HF/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	CHELPG
1	H	0.135	0.007
2	H	0.197	0.149
3	H	0.185	0.144
4	C	-0.278	-0.163
5	H	0.191	0.122
6	Cl	-0.101	-0.225
7	C	-0.209	0.034
8	C	-0.216	0.171
9	H	0.140	0.054
10	H	0.124	0.057
11	H	0.116	0.049
12	C	-0.341	-0.209
13	H	0.154	-0.007
14	Cl	-0.098	-0.184

	x	y	z	Total
	0.339	0.713	0.314	0.850
CHELPG
AIM
ESP

	x	y	z
x	10.584	-1.229	0.292
y	-1.229	9.102	-0.194
z	0.292	-0.194	6.960

<r²>	323.226
(<r²>)^1/2	17.978

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

using model chemistry: HF/6-31G**

States and conformations

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