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	hartrees
Energy at 0K	-1077.651772
Energy at 298.15K	-1077.660748
Nuclear repulsion energy	366.070696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3030	0.00
2	A_g	3147	3022	0.00
3	A_g	3112	2989	0.00
4	A_g	3072	2950	0.00
5	A_g	1523	1462	0.00
6	A_g	1522	1461	0.00
7	A_g	1443	1386	0.00
8	A_g	1412	1356	0.00
9	A_g	1299	1248	0.00
10	A_g	1190	1142	0.00
11	A_g	1145	1100	0.00
12	A_g	1042	1001	0.00
13	A_g	851	817	0.00
14	A_g	692	665	0.00
15	A_g	477	458	0.00
16	A_g	343	329	0.00
17	A_g	281	270	0.00
18	A_g	235	226	0.00
19	A_u	3156	3031	18.48
20	A_u	3150	3025	35.46
21	A_u	3125	3001	5.31
22	A_u	3072	2950	18.23
23	A_u	1524	1464	16.46
24	A_u	1518	1457	8.38
25	A_u	1443	1386	17.30
26	A_u	1341	1288	5.16
27	A_u	1244	1195	45.98
28	A_u	1104	1061	13.57
29	A_u	1033	992	23.06
30	A_u	985	945	19.37
31	A_u	637	612	93.72
32	A_u	359	345	3.82
33	A_u	336	323	3.22
34	A_u	249	239	3.51
35	A_u	205	197	3.49
36	A_u	68	65	3.38

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.967	1.198	-1.573
Cl2	0.967	-1.198	1.573
C3	-1.885	-0.441	0.407
C4	1.885	0.441	-0.407
C5	-0.659	0.392	0.055
C6	0.659	-0.392	-0.055
H7	-2.781	0.185	0.395
H8	2.781	-0.185	-0.395
H9	1.771	0.871	-1.406
H10	-1.771	-0.871	1.406
H11	-2.022	-1.255	-0.312
H12	2.022	1.255	0.312
H13	0.530	-1.220	-0.756
H14	-0.530	1.220	0.756

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4020	2.7295	3.1722	1.8428	2.7337	2.8624	4.1645	2.7623	3.7151	2.9533	3.5339	2.9589	2.3697
Cl2	4.4020		3.1722	2.7295	2.7337	1.8428	4.1645	2.8624	3.7151	2.7623	3.5339	2.9533	2.3697	2.9589
C3	2.7295	3.1722		3.9559	1.5231	2.5856	1.0930	4.7411	4.2864	1.0934	1.0949	4.2600	2.7915	2.1713
C4	3.1722	2.7295	3.9559		2.5856	1.5231	4.7411	1.0930	1.0934	4.2864	4.2600	1.0949	2.1713	2.7915
C5	1.8428	2.7337	1.5231	2.5856		1.5366	2.1592	3.5166	2.8755	2.1578	2.1689	2.8281	2.1607	1.0928
C6	2.7337	1.8428	2.5856	1.5231	1.5366		3.5166	2.1592	2.1578	2.8755	2.8281	2.1689	1.0928	2.1607
H7	2.8624	4.1645	1.0930	4.7411	2.1592	3.5166		5.6299	4.9433	1.7763	1.7746	4.9214	3.7767	2.5033
H8	4.1645	2.8624	4.7411	1.0930	3.5166	2.1592	5.6299		1.7763	4.9433	4.9214	1.7746	2.5033	3.7767
H9	2.7623	3.7151	4.2864	1.0934	2.8755	2.1578	4.9433	1.7763		4.8464	4.4838	1.7780	2.5166	3.1769
H10	3.7151	2.7623	1.0934	4.2864	2.1578	2.8755	1.7763	4.9433	4.8464		1.7780	4.4838	3.1769	2.5166
H11	2.9533	3.5339	1.0949	4.2600	2.1689	2.8281	1.7746	4.9214	4.4838	1.7780		4.8004	2.5910	3.0808
H12	3.5339	2.9533	4.2600	1.0949	2.8281	2.1689	4.9214	1.7746	1.7780	4.4838	4.8004		3.0808	2.5910
H13	2.9589	2.3697	2.7915	2.1713	2.1607	1.0928	3.7767	2.5033	2.5166	3.1769	2.5910	3.0808		3.0601
H14	2.3697	2.9589	2.1713	2.7915	1.0928	2.1607	2.5033	3.7767	3.1769	2.5166	3.0808	2.5910	3.0601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.997	Cl1	C5	C6	107.639
Cl1	C5	H14	104.750	Cl2	C6	C4	107.997
Cl2	C6	C5	107.639	Cl2	C6	H13	104.750
C3	C5	C6	115.355	C3	C5	H14	111.135
C4	C6	C5	115.355	C4	C6	H13	111.135
C5	C3	H7	110.162	C5	C3	H10	110.029
C5	C3	H11	110.823	C5	C6	H13	109.357
C6	C4	H8	110.162	C6	C4	H9	110.029
C6	C4	H12	110.823	C6	C5	H14	109.357
H7	C3	H10	108.671	H7	C3	H11	108.411
H8	C4	H9	108.671	H8	C4	H12	108.411
H9	C4	H12	108.690	H10	C3	H11	108.690

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: B3LYP/6-31G*

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	ESP
1	Cl	-0.094	-0.188	-0.164
2	Cl	-0.094	-0.188	-0.154
3	C	-0.440	-0.231	-0.357
4	C	-0.440	-0.231	-0.459
5	C	-0.189	0.040	-0.006
6	C	-0.189	0.040	-0.053
7	H	0.172	0.089	0.128
8	H	0.172	0.089	0.159
9	H	0.185	0.084	0.155
10	H	0.185	0.084	0.123
11	H	0.166	0.082	0.122
12	H	0.166	0.082	0.152
13	H	0.200	0.123	0.185
14	H	0.200	0.123	0.168

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG	0.000	0.000	0.000	0.000
AIM
ESP	-0.002	-0.000	0.003	0.004

	x	y	z
x	9.134	-0.493	0.714
y	-0.493	8.530	-2.238
z	0.714	-2.238	10.340

<r²>	295.427
(<r²>)^1/2	17.188

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)