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	hartrees
Energy at 0K	-1077.721359
Energy at 298.15K	-1077.730433
Nuclear repulsion energy	359.861205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3057	4.39
2	A	3143	3012	24.43
3	A	3131	3001	43.81
4	A	3123	2994	9.92
5	A	3116	2987	0.93
6	A	3095	2967	2.24
7	A	3058	2932	35.75
8	A	3056	2930	4.85
9	A	1520	1457	10.06
10	A	1512	1449	9.57
11	A	1488	1427	5.03
12	A	1482	1420	6.06
13	A	1424	1365	4.40
14	A	1410	1351	1.01
15	A	1348	1293	8.63
16	A	1346	1291	1.99
17	A	1313	1258	7.22
18	A	1257	1205	12.95
19	A	1218	1168	12.41
20	A	1142	1095	1.07
21	A	1111	1065	2.14
22	A	1079	1034	3.87
23	A	1055	1011	0.75
24	A	956	916	11.53
25	A	843	808	7.56
26	A	817	783	9.88
27	A	747	716	58.16
28	A	668	640	42.09
29	A	460	441	2.02
30	A	382	366	1.64
31	A	295	283	0.04
32	A	242	232	0.63
33	A	219	210	1.61
34	A	191	183	3.99
35	A	123	118	3.74
36	A	90	87	1.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.792	0.964	1.501
H2	-1.171	-1.746	-0.185
H3	-0.976	-0.884	1.356
C4	-1.012	-0.775	0.274
H5	0.170	0.019	-1.330
Cl6	1.565	-1.353	-0.032
C7	0.250	-0.122	-0.252
C8	0.623	1.172	0.440
H9	2.724	1.254	-0.097
H10	2.029	2.809	0.352
H11	1.661	2.105	-1.219
C12	1.828	1.871	-0.166
H13	-0.250	1.828	0.385
Cl14	-2.454	0.222	-0.117

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7470	2.5618	2.7897	3.0489	2.8842	2.1326	1.0940	2.5242	2.5007	3.0752	2.1615	1.7549	3.7024
H2	3.7470		1.7765	1.0859	2.4945	2.7678	2.1583	3.4821	4.9170	5.5924	4.8907	4.6981	3.7339	2.3500
H3	2.5618	1.7765		1.0879	3.0567	2.9332	2.1608	2.7612	4.5138	4.8658	4.7457	4.2150	2.9705	2.3619
C4	2.7897	1.0859	1.0879		2.1448	2.6583	1.5147	2.5479	4.2674	4.7006	4.2033	3.9059	2.7139	1.7964
H5	3.0489	2.4945	3.0567	2.1448		2.3474	1.0900	2.1611	3.0934	3.7513	2.5668	2.7449	2.5278	2.8979
Cl6	2.8842	2.7678	2.9332	2.6583	2.3474		1.8143	2.7363	2.8539	4.2059	3.6575	3.2374	3.6861	4.3172
C7	2.1326	2.1583	2.1608	1.5147	1.0900	1.8143		1.5149	2.8356	3.4820	2.8087	2.5437	2.1117	2.7291
C8	1.0940	3.4821	2.7612	2.5479	2.1611	2.7363	1.5149		2.1703	2.1594	2.1683	1.5186	1.0938	3.2687
H9	2.5242	4.9170	4.5138	4.2674	3.0934	2.8539	2.8356	2.1703		1.7623	1.7647	1.0903	3.0678	5.2802
H10	2.5007	5.5924	4.8658	4.7006	3.7513	4.2059	3.4820	2.1594	1.7623		1.7609	1.0906	2.4818	5.1972
H11	3.0752	4.8907	4.7457	4.2033	2.5668	3.6575	2.8087	2.1683	1.7647	1.7609		1.0923	2.5107	4.6578
C12	2.1615	4.6981	4.2150	3.9059	2.7449	3.2374	2.5437	1.5186	1.0903	1.0906	1.0923		2.1505	4.5888
H13	1.7549	3.7339	2.9705	2.7139	2.5278	3.6861	2.1117	1.0938	3.0678	2.4818	2.5107	2.1505		2.7725
Cl14	3.7024	2.3500	2.3619	1.7964	2.8979	4.3172	2.7291	3.2687	5.2802	5.1972	4.6578	4.5888	2.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.580	H1	C8	C12	110.599
H1	C8	H13	106.663	H2	C4	H3	109.613
H2	C4	C7	111.115	H2	C4	Cl14	106.631
H3	C4	C7	111.191	H3	C4	Cl14	107.386
C4	C7	H5	109.785	C4	C7	Cl6	105.624
C4	C7	C8	114.490	H5	C7	Cl6	105.101
H5	C7	C8	111.065	Cl6	C7	C8	110.228
C7	C4	Cl14	110.734	C7	C8	C12	113.968
C7	C8	H13	106.977	C8	C12	H9	111.525
C8	C12	H10	110.636	C8	C12	H11	111.244
H9	C12	H10	107.814	H9	C12	H11	107.906
H10	C12	H11	107.549	C12	C8	H13	109.740

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

using model chemistry: B1B95/6-311G*

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	0.237
2	H	0.300
3	H	0.283
4	C	-0.490
5	H	0.291
6	Cl	-0.071
7	C	-0.367
8	C	-0.414
9	H	0.245
10	H	0.229
11	H	0.221
12	C	-0.645
13	H	0.255
14	Cl	-0.075

	x	y	z	Total
	0.356	0.726	0.278	0.855
CHELPG
AIM
ESP

	x	y	z
x	12.040	-1.198	0.226
y	-1.198	10.107	-0.206
z	0.226	-0.206	7.438

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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