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	hartrees
Energy at 0K	-1077.585327
Energy at 298.15K	-1077.594528
HF Energy	-1077.585327
Nuclear repulsion energy	358.256639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3050	1.86
2	A	3161	3011	19.95
3	A	3148	2999	35.65
4	A	3135	2987	7.84
5	A	3126	2978	2.75
6	A	3117	2969	1.64
7	A	3071	2926	16.19
8	A	3067	2922	24.87
9	A	1520	1448	8.96
10	A	1514	1442	11.35
11	A	1503	1432	5.74
12	A	1497	1426	5.61
13	A	1438	1370	5.26
14	A	1422	1354	0.98
15	A	1359	1294	4.70
16	A	1341	1277	1.41
17	A	1319	1257	14.14
18	A	1269	1209	10.76
19	A	1222	1164	11.92
20	A	1145	1090	0.71
21	A	1119	1066	1.46
22	A	1082	1030	5.52
23	A	1052	1002	0.81
24	A	973	927	10.05
25	A	856	815	8.66
26	A	836	796	6.27
27	A	769	733	54.85
28	A	686	653	37.29
29	A	473	451	1.92
30	A	398	379	1.53
31	A	302	288	0.06
32	A	255	243	0.16
33	A	219	208	3.64
34	A	196	187	3.26
35	A	120	114	3.88
36	A	100	95	1.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.809	0.982	1.509
H2	-1.180	-1.744	-0.181
H3	-0.986	-0.880	1.363
C4	-1.022	-0.769	0.278
H5	0.175	0.022	-1.326
Cl6	1.567	-1.371	-0.034
C7	0.258	-0.125	-0.246
C8	0.638	1.182	0.444
H9	2.751	1.276	-0.082
H10	2.031	2.837	0.335
H11	1.679	2.096	-1.231
C12	1.847	1.885	-0.169
H13	-0.234	1.841	0.379
Cl14	-2.471	0.226	-0.119

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7740	2.5908	2.8166	3.0592	2.9144	2.1465	1.0965	2.5277	2.5123	3.0826	2.1700	1.7609	3.7390
H2	3.7740		1.7797	1.0890	2.5034	2.7769	2.1669	3.5009	4.9583	5.6183	4.9017	4.7259	3.7500	2.3560
H3	2.5908	1.7797		1.0912	3.0651	2.9521	2.1700	2.7812	4.5503	4.8969	4.7637	4.2454	2.9901	2.3722
C4	2.8166	1.0890	1.0912		2.1525	2.6769	1.5262	2.5670	4.3068	4.7255	4.2173	3.9341	2.7286	1.8023
H5	3.0592	2.5034	3.0651	2.1525		2.3553	1.0930	2.1661	3.1231	3.7588	2.5640	2.7576	2.5268	2.9156
Cl6	2.9144	2.7769	2.9521	2.6769	2.3553		1.8202	2.7582	2.8999	4.2496	3.6693	3.2705	3.7059	4.3438
C7	2.1465	2.1669	2.1700	1.5262	1.0930	1.8202		1.5253	2.8641	3.5004	2.8145	2.5630	2.1206	2.7545
C8	1.0965	3.5009	2.7812	2.5670	2.1661	2.7582	1.5253		2.1792	2.1662	2.1737	1.5272	1.0955	3.3013
H9	2.5277	4.9583	4.5503	4.3068	3.1231	2.8999	2.8641	2.1792		1.7689	1.7716	1.0929	3.0727	5.3267
H10	2.5123	5.6183	4.8969	4.7255	3.7588	4.2496	3.5004	2.1662	1.7689		1.7676	1.0932	2.4747	5.2244
H11	3.0826	4.9017	4.7637	4.2173	2.5640	3.6693	2.8145	2.1737	1.7716	1.7676		1.0951	2.5136	4.6862
C12	2.1700	4.7259	4.2454	3.9341	2.7576	3.2705	2.5630	1.5272	1.0929	1.0932	1.0951		2.1528	4.6264
H13	1.7609	3.7500	2.9901	2.7286	2.5268	3.7059	2.1206	1.0955	3.0727	2.4747	2.5136	2.1528		2.8040
Cl14	3.7390	2.3560	2.3722	1.8023	2.9156	4.3438	2.7545	3.3013	5.3267	5.2244	4.6862	4.6264	2.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.806	H1	C8	C12	110.517
H1	C8	H13	106.899	H2	C4	H3	109.436
H2	C4	C7	110.798	H2	C4	Cl14	106.524
H3	C4	C7	110.915	H3	C4	Cl14	107.585
C4	C7	H5	109.421	C4	C7	Cl6	105.917
C4	C7	C8	114.541	H5	C7	Cl6	105.145
H5	C7	C8	110.555	Cl6	C7	C8	110.755
C7	C4	Cl14	111.430	C7	C8	C12	114.203
C7	C8	H13	106.880	C8	C12	H9	111.477
C8	C12	H10	110.418	C8	C12	H11	110.901
H9	C12	H10	108.028	H9	C12	H11	108.130
H10	C12	H11	107.753	C12	C8	H13	109.228

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.171
2	H	0.222
3	H	0.218
4	C	-0.452
5	H	0.216
6	Cl	-0.070
7	C	-0.178
8	C	-0.180
9	H	0.175
10	H	0.165
11	H	0.157
12	C	-0.592
13	H	0.176
14	Cl	-0.030

	x	y	z	Total
	0.315	0.684	0.269	0.800
CHELPG
AIM
ESP

	x	y	z
x	12.270	-0.971	0.146
y	-0.971	10.606	-0.146
z	0.146	-0.146	8.542

<r²>	323.299
(<r²>)^1/2	17.981

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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