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	hartrees
Energy at 0K	-234.640218
Energy at 298.15K	-234.652188
HF Energy	-234.640218
Nuclear repulsion energy	245.273891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3091	19.60
2	A'	3205	3064	14.99
3	A'	3146	3008	25.87
4	A'	3132	2994	39.46
5	A'	3106	2969	48.18
6	A'	3078	2943	11.50
7	A'	3059	2925	29.63
8	A'	1529	1462	5.36
9	A'	1505	1439	4.18
10	A'	1495	1430	1.84
11	A'	1403	1341	0.41
12	A'	1337	1278	0.98
13	A'	1269	1213	0.73
14	A'	1205	1152	0.99
15	A'	1138	1088	0.13
16	A'	1074	1027	0.09
17	A'	983	940	4.32
18	A'	911	871	0.21
19	A'	885	846	1.72
20	A'	838	801	10.72
21	A'	825	788	0.14
22	A'	632	604	1.39
23	A'	403	385	0.72
24	A'	237	227	0.00
25	A"	3197	3056	16.10
26	A"	3103	2966	25.12
27	A"	3058	2923	61.87
28	A"	1490	1424	2.30
29	A"	1366	1306	2.33
30	A"	1340	1281	1.67
31	A"	1314	1257	0.33
32	A"	1217	1163	0.09
33	A"	1193	1140	0.09
34	A"	1112	1063	1.65
35	A"	1093	1045	0.57
36	A"	1055	1009	6.90
37	A"	1001	957	0.50
38	A"	979	936	0.94
39	A"	887	848	0.17
40	A"	766	733	11.85
41	A"	614	587	0.47
42	A"	292	279	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.169	1.448	0.000
C2	-0.920	-1.301	0.000
C3	0.285	0.631	1.221
C4	0.285	0.631	-1.221
C5	0.285	-0.811	0.753
C6	0.285	-0.811	-0.753
H7	-1.096	-2.367	0.000
H8	-1.824	-0.707	0.000
H9	-1.254	1.549	0.000
H10	0.238	2.458	0.000
H11	-0.350	0.803	2.092
H12	-0.350	0.803	-2.092
H13	1.303	0.909	-1.499
H14	1.303	0.909	1.499
H15	0.863	-1.536	1.308
H16	0.863	-1.536	-1.308

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8502	1.5376	1.5376	2.4247	2.4247	3.9266	2.7172	1.0898	1.0889	2.1964	2.1964	2.1692	2.1692	3.4179	3.4179
C2	2.8502		2.5833	2.5833	1.5024	1.5024	1.0805	1.0819	2.8696	3.9337	3.0210	3.0210	3.4750	3.4750	2.2236	2.2236
C3	1.5376	2.5833		2.4416	1.5163	2.4446	3.5194	2.7794	2.1681	2.1981	1.0910	3.3770	2.9178	1.0921	2.2443	3.3803
C4	1.5376	2.5833	2.4416		2.4446	1.5163	3.5194	2.7794	2.1681	2.1981	3.3770	1.0910	1.0921	2.9178	3.3803	2.2443
C5	2.4247	1.5024	1.5163	2.4446		1.5060	2.2123	2.2412	2.9164	3.3556	2.1909	3.3317	3.0118	2.1344	1.0806	2.2603
C6	2.4247	1.5024	2.4446	1.5163	1.5060		2.2123	2.2412	2.9164	3.3556	3.3317	2.1909	2.1344	3.0118	2.2603	1.0806
H7	3.9266	1.0805	3.5194	3.5194	2.2123	2.2123		1.8127	3.9193	5.0066	3.8705	3.8705	4.3291	4.3291	2.4983	2.4983
H8	2.7172	1.0819	2.7794	2.7794	2.2412	2.2412	1.8127		2.3266	3.7775	2.9709	2.9709	3.8259	3.8259	3.1011	3.1011
H9	1.0898	2.8696	2.1681	2.1681	2.9164	2.9164	3.9193	2.3266		1.7475	2.3978	2.3978	3.0326	3.0326	3.9634	3.9634
H10	1.0889	3.9337	2.1981	2.1981	3.3556	3.3556	5.0066	3.7775	1.7475		2.7315	2.7315	2.4044	2.4044	4.2491	4.2491
H11	2.1964	3.0210	1.0910	3.3770	2.1909	3.3317	3.8705	2.9709	2.3978	2.7315		4.1832	3.9545	1.7592	2.7482	4.3012
H12	2.1964	3.0210	3.3770	1.0910	3.3317	2.1909	3.8705	2.9709	2.3978	2.7315	4.1832		1.7592	3.9545	4.3012	2.7482
H13	2.1692	3.4750	2.9178	1.0921	3.0118	2.1344	4.3291	3.8259	3.0326	2.4044	3.9545	1.7592		2.9984	3.7491	2.4918
H14	2.1692	3.4750	1.0921	2.9178	2.1344	3.0118	4.3291	3.8259	3.0326	2.4044	1.7592	3.9545	2.9984		2.4918	3.7491
H15	3.4179	2.2236	2.2443	3.3803	1.0806	2.2603	2.4983	3.1011	3.9634	4.2491	2.7482	4.3012	3.7491	2.4918		2.6170
H16	3.4179	2.2236	3.3803	2.2443	2.2603	1.0806	2.4983	3.1011	3.9634	4.2491	4.3012	2.7482	2.4918	3.7491	2.6170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	105.113	C1	C3	H11	112.239
C1	C3	H14	109.997	C1	C4	C6	105.113
C1	C4	H12	112.239	C1	C4	H13	109.997
C2	C5	C3	117.692	C2	C5	C6	59.921
C2	C5	H15	117.907	C2	C6	C4	117.692
C2	C6	C5	59.921	C2	C6	H16	117.907
C3	C1	C4	105.115	C3	C1	H9	110.044
C3	C1	H10	112.507	C3	C5	C6	107.971
C3	C5	H15	118.625	C4	C1	H9	110.044
C4	C1	H10	112.507	C4	C6	C5	107.971
C4	C6	H16	118.625	C5	C2	C6	60.159
C5	C2	H7	116.913	C5	C2	H8	119.388
C5	C3	H11	113.336	C5	C3	H14	108.733
C5	C6	H16	120.934	C6	C2	H7	116.913
C6	C2	H8	119.388	C6	C4	H12	113.336
C6	C4	H13	108.733	C6	C5	H15	120.934
H7	C2	H8	113.914	H9	C1	H10	106.660
H11	C3	H14	107.380	H12	C4	H13	107.380

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)

using model chemistry: wB97X-D/cc-pVTZ

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	C	-0.173
2	C	-0.270
3	C	-0.185
4	C	-0.185
5	C	-0.062
6	C	-0.062
7	H	0.101
8	H	0.098
9	H	0.090
10	H	0.090
11	H	0.092
12	H	0.092
13	H	0.085
14	H	0.085
15	H	0.103
16	H	0.103

	x	y	z	Total
	0.185	0.072	0.000	0.198
CHELPG
AIM
ESP

	x	y	z
x	8.866	0.320	0.000
y	0.320	9.917	0.000
z	0.000	0.000	9.621

<r²>	140.965
(<r²>)^1/2	11.873

All results from a given calculation for C6H10 (Bicyclo[3.1.0]hexane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)