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	hartrees
Energy at 0K	-1075.217417
Energy at 298.15K	-1075.226814
Nuclear repulsion energy	359.578933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3319	3016	2.38
2	A	3259	2961	23.44
3	A	3249	2952	0.85
4	A	3244	2947	27.88
5	A	3220	2926	41.71
6	A	3208	2915	5.02
7	A	3173	2883	12.63
8	A	3162	2873	31.14
9	A	1625	1477	6.63
10	A	1616	1468	5.85
11	A	1614	1466	5.78
12	A	1605	1458	2.41
13	A	1545	1404	2.28
14	A	1529	1389	0.10
15	A	1461	1328	7.31
16	A	1445	1313	3.78
17	A	1410	1282	13.15
18	A	1355	1232	17.73
19	A	1308	1188	13.13
20	A	1214	1103	0.73
21	A	1191	1082	1.58
22	A	1149	1044	4.23
23	A	1092	992	0.99
24	A	1024	931	5.97
25	A	892	811	10.95
26	A	877	797	4.15
27	A	794	722	61.27
28	A	707	642	63.87
29	A	490	446	2.25
30	A	413	375	2.04
31	A	316	287	0.04
32	A	257	233	0.63
33	A	236	215	3.03
34	A	200	182	3.15
35	A	121	110	4.24
36	A	94	86	1.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.844	0.957	1.499
H2	-1.182	-1.725	-0.151
H3	-0.997	-0.849	1.363
C4	-1.021	-0.758	0.290
H5	0.169	0.020	-1.307
Cl6	1.549	-1.372	-0.039
C7	0.255	-0.125	-0.242
C8	0.649	1.169	0.454
H9	2.741	1.275	-0.120
H10	2.036	2.811	0.338
H11	1.655	2.106	-1.218
C12	1.844	1.877	-0.175
H13	-0.213	1.825	0.418
Cl14	-2.456	0.231	-0.125

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7450	2.5824	2.8081	3.0345	2.8787	2.1333	1.0845	2.5139	2.4908	3.0600	2.1562	1.7434	3.7494
H2	3.7450		1.7595	1.0750	2.4911	2.7560	2.1519	3.4779	4.9384	5.5828	4.8852	4.7042	3.7236	2.3348
H3	2.5824	1.7595		1.0772	3.0399	2.9529	2.1595	2.7580	4.5472	4.8618	4.7356	4.2265	2.9420	2.3474
C4	2.8081	1.0750	1.0772		2.1382	2.6629	1.5201	2.5557	4.2958	4.6994	4.2002	3.9203	2.7096	1.7915
H5	3.0345	2.4911	3.0399	2.1382		2.3342	1.0784	2.1565	3.0976	3.7387	2.5628	2.7446	2.5255	2.8867
Cl6	2.8787	2.7560	2.9529	2.6629	2.3342		1.8084	2.7403	2.9038	4.2279	3.6742	3.2649	3.6784	4.3149
C7	2.1333	2.1519	2.1595	1.5201	1.0784	1.8084		1.5216	2.8559	3.4828	2.8099	2.5572	2.1111	2.7365
C8	1.0845	3.4779	2.7580	2.5557	2.1565	2.7403	1.5216		2.1714	2.1520	2.1647	1.5245	1.0834	3.2950
H9	2.5139	4.9384	4.5472	4.2958	3.0976	2.9038	2.8559	2.1714		1.7512	1.7539	1.0814	3.0519	5.3004
H10	2.4908	5.5828	4.8618	4.6994	3.7387	4.2279	3.4828	2.1520	1.7512		1.7504	1.0830	2.4562	5.2003
H11	3.0600	4.8852	4.7356	4.2002	2.5628	3.6742	2.8099	2.1647	1.7539	1.7504		1.0846	2.4989	4.6487
C12	2.1562	4.7042	4.2265	3.9203	2.7446	3.2649	2.5572	1.5245	1.0814	1.0830	1.0846		2.1410	4.6043
H13	1.7434	3.7236	2.9420	2.7096	2.5255	3.6784	2.1111	1.0834	3.0519	2.4562	2.4989	2.1410		2.8048
Cl14	3.7494	2.3348	2.3474	1.7915	2.8867	4.3149	2.7365	3.2950	5.3004	5.2003	4.6487	4.6043	2.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.723	H1	C8	C12	110.335
H1	C8	H13	107.056	H2	C4	H3	109.679
H2	C4	C7	110.875	H2	C4	Cl14	106.380
H3	C4	C7	111.353	H3	C4	Cl14	107.184
C4	C7	H5	109.571	C4	C7	Cl6	105.946
C4	C7	C8	114.328	H5	C7	Cl6	105.090
H5	C7	C8	110.933	Cl6	C7	C8	110.461
C7	C4	Cl14	111.184	C7	C8	C12	114.177
C7	C8	H13	107.069	C8	C12	H9	111.746
C8	C12	H10	110.087	C8	C12	H11	111.009
H9	C12	H10	108.014	H9	C12	H11	108.136
H10	C12	H11	107.707	C12	C8	H13	109.197

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.139
2	H	0.167
3	H	0.175
4	C	-0.137
5	H	0.159
6	Cl	-0.430
7	C	0.115
8	C	0.049
9	H	0.153
10	H	0.121
11	H	0.134
12	C	-0.432
13	H	0.158
14	Cl	-0.370

	x	y	z	Total
	0.316	0.713	0.305	0.837
CHELPG
AIM
ESP

	x	y	z
x	12.739	-0.781	0.109
y	-0.781	11.157	-0.138
z	0.109	-0.138	9.043

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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