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	hartrees
Energy at 0K	-1077.696490
Energy at 298.15K	-1077.705393
HF Energy	-1077.696490
Nuclear repulsion energy	357.460100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3065	3.07
2	A	3062	3022	22.63
3	A	3047	3007	40.96
4	A	3040	3001	8.91
5	A	3032	2992	0.25
6	A	3011	2972	2.85
7	A	2980	2941	33.38
8	A	2975	2936	8.79
9	A	1480	1461	6.73
10	A	1472	1453	6.75
11	A	1455	1436	3.87
12	A	1449	1430	4.23
13	A	1388	1370	2.82
14	A	1364	1347	0.47
15	A	1310	1293	5.09
16	A	1293	1276	2.38
17	A	1263	1247	9.12
18	A	1216	1200	7.72
19	A	1173	1158	13.24
20	A	1099	1085	1.00
21	A	1072	1058	1.04
22	A	1042	1029	4.06
23	A	1007	994	0.43
24	A	932	920	7.54
25	A	808	797	1.87
26	A	797	786	15.03
27	A	693	684	43.21
28	A	623	615	56.05
29	A	455	449	1.60
30	A	376	371	2.09
31	A	286	282	0.12
32	A	237	234	0.51
33	A	216	214	2.55
34	A	185	182	3.47
35	A	109	108	3.27
36	A	84	83	1.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.797	0.972	1.508
H2	-1.171	-1.756	-0.179
H3	-0.981	-0.882	1.366
C4	-1.012	-0.781	0.280
H5	0.175	0.020	-1.332
Cl6	1.580	-1.363	-0.034
C7	0.253	-0.120	-0.251
C8	0.625	1.182	0.446
H9	2.732	1.282	-0.098
H10	2.020	2.840	0.348
H11	1.654	2.120	-1.226
C12	1.829	1.895	-0.168
H13	-0.258	1.830	0.389
Cl14	-2.471	0.217	-0.120

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7633	2.5726	2.8029	3.0600	2.9063	2.1412	1.0968	2.5334	2.5162	3.0864	2.1738	1.7613	3.7280
H2	3.7633		1.7852	1.0890	2.5088	2.7831	2.1697	3.4990	4.9460	5.6197	4.9082	4.7248	3.7434	2.3632
H3	2.5726	1.7852		1.0911	3.0707	2.9581	2.1716	2.7716	4.5392	4.8880	4.7606	4.2373	2.9715	2.3738
C4	2.8029	1.0890	1.0911		2.1565	2.6757	1.5227	2.5610	4.2911	4.7234	4.2174	3.9283	2.7199	1.8119
H5	3.0600	2.5088	3.0707	2.1565		2.3605	1.0930	2.1711	3.1067	3.7657	2.5702	2.7579	2.5355	2.9173
Cl6	2.9063	2.7831	2.9581	2.6757	2.3605		1.8320	2.7603	2.8852	4.2436	3.6816	3.2698	3.7088	4.3492
C7	2.1412	2.1697	2.1716	1.5227	1.0930	1.8320		1.5224	2.8520	3.4991	2.8156	2.5593	2.1148	2.7471
C8	1.0968	3.4990	2.7716	2.5610	2.1711	2.7603	1.5224		2.1782	2.1694	2.1753	1.5281	1.0968	3.2910
H9	2.5334	4.9460	4.5392	4.2911	3.1067	2.8852	2.8520	2.1782		1.7706	1.7710	1.0932	3.0784	5.3100
H10	2.5162	5.6197	4.8880	4.7234	3.7657	4.2436	3.4991	2.1694	1.7706		1.7691	1.0940	2.4921	5.2212
H11	3.0864	4.9082	4.7606	4.2174	2.5702	3.6816	2.8156	2.1753	1.7710	1.7691		1.0957	2.5192	4.6745
C12	2.1738	4.7248	4.2373	3.9283	2.7579	3.2698	2.5593	1.5281	1.0932	1.0940	1.0957		2.1612	4.6154
H13	1.7613	3.7434	2.9715	2.7199	2.5355	3.7088	2.1148	1.0968	3.0784	2.4921	2.5192	2.1612		2.7847
Cl14	3.7280	2.3632	2.3738	1.8119	2.9173	4.3492	2.7471	3.2910	5.3100	5.2212	4.6745	4.6154	2.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.533	H1	C8	C12	110.678
H1	C8	H13	106.793	H2	C4	H3	109.560
H2	C4	C7	111.011	H2	C4	Cl14	106.515
H3	C4	C7	110.996	H3	C4	Cl14	107.419
C4	C7	H5	109.583	C4	C7	Cl6	105.680
C4	C7	C8	114.580	H5	C7	Cl6	105.014
H5	C7	C8	110.763	Cl6	C7	C8	110.680
C7	C4	Cl14	111.175	C7	C8	C12	114.275
C7	C8	H13	106.747	C8	C12	H9	111.362
C8	C12	H10	110.610	C8	C12	H11	110.944
H9	C12	H10	108.039	H9	C12	H11	108.019
H10	C12	H11	107.728	C12	C8	H13	109.484

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

using model chemistry: B97D3/6-311+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	0.128
2	H	0.161
3	H	0.169
4	C	-0.143
5	H	0.151
6	Cl	-0.379
7	C	0.088
8	C	0.067
9	H	0.149
10	H	0.117
11	H	0.127
12	C	-0.467
13	H	0.153
14	Cl	-0.321

	x	y	z	Total
	0.303	0.690	0.257	0.796
CHELPG
AIM
ESP

	x	y	z
x	14.387	-0.705	0.036
y	-0.705	12.351	-0.112
z	0.036	-0.112	9.901

<r²>	324.425
(<r²>)^1/2	18.012

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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