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	hartrees
Energy at 0K	-1077.422461
Energy at 298.15K	-1077.431395
Nuclear repulsion energy	361.944408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3042	0.00
2	A_g	3169	3035	0.00
3	A_g	3143	3010	0.00
4	A_g	3077	2947	0.00
5	A_g	1533	1469	0.00
6	A_g	1532	1467	0.00
7	A_g	1463	1401	0.00
8	A_g	1424	1364	0.00
9	A_g	1290	1235	0.00
10	A_g	1215	1164	0.00
11	A_g	1172	1122	0.00
12	A_g	1054	1010	0.00
13	A_g	869	832	0.00
14	A_g	659	632	0.00
15	A_g	484	464	0.00
16	A_g	336	322	0.00
17	A_g	271	260	0.00
18	A_g	228	218	0.00
19	A_u	3179	3045	26.48
20	A_u	3172	3038	15.91
21	A_u	3155	3021	1.56
22	A_u	3076	2946	16.04
23	A_u	1535	1470	25.41
24	A_u	1528	1463	19.49
25	A_u	1464	1402	40.00
26	A_u	1356	1299	2.05
27	A_u	1233	1181	45.95
28	A_u	1122	1075	12.28
29	A_u	1057	1012	33.52
30	A_u	1013	970	24.73
31	A_u	603	577	101.83
32	A_u	353	338	4.69
33	A_u	329	316	4.02
34	A_u	242	232	4.33
35	A_u	199	191	5.25
36	A_u	67	64	4.96

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.975	1.221	-1.614
Cl2	0.975	-1.221	1.614
C3	-1.879	-0.442	0.408
C4	1.879	0.442	-0.408
C5	-0.654	0.385	0.074
C6	0.654	-0.385	-0.074
H7	-2.775	0.183	0.398
H8	2.775	-0.183	-0.398
H9	1.771	0.878	-1.406
H10	-1.771	-0.878	1.406
H11	-2.015	-1.252	-0.314
H12	2.015	1.252	0.314
H13	0.524	-1.230	-0.754
H14	-0.524	1.230	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4930	2.7702	3.1946	1.9116	2.7570	2.8929	4.1848	2.7744	3.7631	2.9818	3.5572	2.9987	2.4111
Cl2	4.4930		3.1946	2.7702	2.7570	1.9116	4.1848	2.8929	3.7631	2.7744	3.5572	2.9818	2.4111	2.9987
C3	2.7702	3.1946		3.9460	1.5151	2.5791	1.0926	4.7307	4.2841	1.0942	1.0944	4.2472	2.7837	2.1791
C4	3.1946	2.7702	3.9460		2.5791	1.5151	4.7307	1.0926	1.0942	4.2841	4.2472	1.0944	2.1791	2.7837
C5	1.9116	2.7570	1.5151	2.5791		1.5244	2.1554	3.5078	2.8832	2.1480	2.1639	2.8161	2.1635	1.0923
C6	2.7570	1.9116	2.5791	1.5151	1.5244		3.5078	2.1554	2.1480	2.8832	2.8161	2.1639	1.0923	2.1635
H7	2.8929	4.1848	1.0926	4.7307	2.1554	3.5078		5.6193	4.9398	1.7751	1.7742	4.9083	3.7698	2.5077
H8	4.1848	2.8929	4.7307	1.0926	3.5078	2.1554	5.6193		1.7751	4.9398	4.9083	1.7742	2.5077	3.7698
H9	2.7744	3.7631	4.2841	1.0942	2.8832	2.1480	4.9398	1.7751		4.8508	4.4786	1.7772	2.5336	3.1714
H10	3.7631	2.7744	1.0942	4.2841	2.1480	2.8832	1.7751	4.9398	4.8508		1.7772	4.4786	3.1714	2.5336
H11	2.9818	3.5572	1.0944	4.2472	2.1639	2.8161	1.7742	4.9083	4.4786	1.7772		4.7856	2.5767	3.0860
H12	3.5572	2.9818	4.2472	1.0944	2.8161	2.1639	4.9083	1.7742	1.7772	4.4786	4.7856		3.0860	2.5767
H13	2.9987	2.4111	2.7837	2.1791	2.1635	1.0923	3.7698	2.5077	2.5336	3.1714	2.5767	3.0860		3.0698
H14	2.4111	2.9987	2.1791	2.7837	1.0923	2.1635	2.5077	3.7698	3.1714	2.5336	3.0860	2.5767	3.0698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.316	Cl1	C5	C6	106.169
Cl1	C5	H14	103.375	Cl2	C6	C4	107.316
Cl2	C6	C5	106.169	Cl2	C6	H13	103.375
C3	C5	C6	116.104	C3	C5	H14	112.372
C4	C6	C5	116.104	C4	C6	H13	112.372
C5	C3	H7	110.440	C5	C3	H10	109.768
C5	C3	H11	111.017	C5	C6	H13	110.451
C6	C4	H8	110.440	C6	C4	H9	109.768
C6	C4	H12	111.017	C6	C5	H14	110.451
H7	C3	H10	108.535	H7	C3	H11	108.433
H8	C4	H9	108.535	H8	C4	H12	108.433
H9	C4	H12	108.586	H10	C3	H11	108.586

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

using model chemistry: B3PW91/6-31G

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
1	Cl	-0.051
2	Cl	-0.051
3	C	-0.458
4	C	-0.458
5	C	-0.314
6	C	-0.314
7	H	0.194
8	H	0.194
9	H	0.206
10	H	0.206
11	H	0.186
12	H	0.186
13	H	0.237
14	H	0.237

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	302.258
(<r²>)^1/2	17.386

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

using model chemistry: B3PW91/6-31G

States and conformations

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