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	hartrees
Energy at 0K	-1075.157188
Energy at 298.15K	-1075.166588
Nuclear repulsion energy	358.076785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3043	3.27
2	A	3285	2983	26.37
3	A	3278	2977	17.31
4	A	3274	2973	6.25
5	A	3254	2955	39.52
6	A	3240	2942	3.69
7	A	3197	2903	12.22
8	A	3182	2890	35.85
9	A	1605	1458	6.49
10	A	1595	1448	6.40
11	A	1592	1446	4.73
12	A	1585	1439	2.80
13	A	1540	1398	1.42
14	A	1519	1379	0.44
15	A	1450	1316	7.02
16	A	1432	1300	3.38
17	A	1398	1269	10.72
18	A	1342	1218	18.62
19	A	1296	1176	16.90
20	A	1215	1103	0.87
21	A	1183	1074	1.67
22	A	1150	1044	3.72
23	A	1103	1001	0.92
24	A	1021	927	6.80
25	A	892	810	9.72
26	A	875	795	6.61
27	A	787	714	59.25
28	A	700	636	72.59
29	A	491	446	2.49
30	A	412	374	2.30
31	A	315	286	0.06
32	A	260	236	0.69
33	A	237	215	3.35
34	A	202	183	3.59
35	A	123	112	4.67
36	A	98	89	1.36

Atom	x (Å)	y (Å)	z (Å)
H1	0.835	0.964	1.505
H2	-1.180	-1.738	-0.166
H3	-0.995	-0.865	1.368
C4	-1.019	-0.767	0.287
H5	0.168	0.019	-1.320
Cl6	1.563	-1.372	-0.037
C7	0.253	-0.122	-0.245
C8	0.645	1.176	0.450
H9	2.745	1.278	-0.115
H10	2.033	2.825	0.348
H11	1.657	2.120	-1.224
C12	1.842	1.885	-0.173
H13	-0.226	1.833	0.409
Cl14	-2.467	0.227	-0.123

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7620	2.5907	2.8136	3.0524	2.8921	2.1403	1.0930	2.5246	2.4976	3.0758	2.1632	1.7560	3.7546
H2	3.7620		1.7746	1.0838	2.4974	2.7702	2.1613	3.4927	4.9503	5.6045	4.9041	4.7184	3.7407	2.3495
H3	2.5907	1.7746		1.0860	3.0592	2.9621	2.1704	2.7740	4.5585	4.8811	4.7602	4.2413	2.9649	2.3629
C4	2.8136	1.0838	1.0860		2.1467	2.6718	1.5218	2.5627	4.3026	4.7138	4.2160	3.9284	2.7206	1.8032
H5	3.0524	2.4974	3.0592	2.1467		2.3504	1.0871	2.1672	3.1108	3.7595	2.5763	2.7570	2.5365	2.9017
Cl6	2.8921	2.7702	2.9621	2.6718	2.3504		1.8231	2.7514	2.9022	4.2406	3.6888	3.2717	3.6974	4.3364
C7	2.1403	2.1613	2.1704	1.5218	1.0871	1.8231		1.5231	2.8617	3.4936	2.8202	2.5613	2.1160	2.7445
C8	1.0930	3.4927	2.7740	2.5627	2.1672	2.7514	1.5231		2.1779	2.1584	2.1722	1.5251	1.0919	3.3032
H9	2.5246	4.9503	4.5585	4.3026	3.1108	2.9022	2.8617	2.1779		1.7654	1.7676	1.0900	3.0682	5.3173
H10	2.4976	5.6045	4.8811	4.7138	3.7595	4.2406	3.4936	2.1584	1.7654		1.7641	1.0914	2.4684	5.2177
H11	3.0758	4.9041	4.7602	4.2160	2.5763	3.6888	2.8202	2.1722	1.7676	1.7641		1.0931	2.5090	4.6692
C12	2.1632	4.7184	4.2413	3.9284	2.7570	3.2717	2.5613	1.5251	1.0900	1.0914	1.0931		2.1496	4.6178
H13	1.7560	3.7407	2.9649	2.7206	2.5365	3.6974	2.1160	1.0919	3.0682	2.4684	2.5090	2.1496		2.8077
Cl14	3.7546	2.3495	2.3629	1.8032	2.9017	4.3364	2.7445	3.3032	5.3173	5.2177	4.6692	4.6178	2.8077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.685	H1	C8	C12	110.344
H1	C8	H13	106.974	H2	C4	H3	109.745
H2	C4	C7	110.973	H2	C4	Cl14	106.257
H3	C4	C7	111.575	H3	C4	Cl14	107.109
C4	C7	H5	109.611	C4	C7	Cl6	105.672
C4	C7	C8	114.622	H5	C7	Cl6	104.902
H5	C7	C8	111.154	Cl6	C7	C8	110.302
C7	C4	Cl14	110.975	C7	C8	C12	114.336
C7	C8	H13	106.869	C8	C12	H9	111.694
C8	C12	H10	110.053	C8	C12	H11	111.050
H9	C12	H10	108.054	H9	C12	H11	108.134
H10	C12	H11	107.717	C12	C8	H13	109.328

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

using model chemistry: HF/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	CHELPG
1	H	0.042	-0.001
2	H	0.101	0.148
3	H	0.092	0.142
4	C	0.044	-0.168
5	H	0.088	0.115
6	Cl	-0.162	-0.219
7	C	-0.147	0.037
8	C	-0.035	0.187
9	H	0.051	0.045
10	H	0.038	0.050
11	H	0.033	0.042
12	C	-0.031	-0.187
13	H	0.058	-0.014
14	Cl	-0.173	-0.176

	x	y	z	Total
	0.303	0.683	0.304	0.806
CHELPG
AIM
ESP

	x	y	z
x	10.891	-1.143	0.255
y	-1.143	9.348	-0.229
z	0.255	-0.229	7.066

<r²>	324.108
(<r²>)^1/2	18.003

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

using model chemistry: HF/cc-pVDZ

States and conformations

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