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	hartrees
Energy at 0K	-119.060165
Energy at 298.15K	-119.068451
HF Energy	-119.060165
Nuclear repulsion energy	81.716156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3030	3007	58.84	87.22	0.60	0.75
2	A₁	2962	2939	25.91	185.11	0.00	0.00
3	A₁	2951	2928	25.43	136.87	0.11	0.20
4	A₁	1492	1481	1.98	9.14	0.73	0.84
5	A₁	1467	1456	0.03	40.70	0.75	0.86
6	A₁	1398	1388	0.66	3.55	0.62	0.76
7	A₁	1149	1140	1.19	3.48	0.57	0.72
8	A₁	847	840	0.67	9.75	0.28	0.44
9	A₁	358	355	0.14	0.24	0.15	0.26
10	A₂	3019	2995	0.00	8.75	0.75	0.86
11	A₂	1469	1458	0.00	38.61	0.75	0.86
12	A₂	1288	1278	0.00	12.42	0.75	0.86
13	A₂	891	884	0.00	0.00	0.75	0.86
14	A₂	222	220	0.00	0.00	0.75	0.86
15	B₁	3029	3005	107.54	39.80	0.75	0.86
16	B₁	2976	2953	8.23	140.59	0.75	0.86
17	B₁	1486	1475	8.04	0.10	0.75	0.86
18	B₁	1186	1177	0.23	1.14	0.75	0.86
19	B₁	737	731	3.54	0.14	0.75	0.86
20	B₁	268	266	0.00	0.00	0.75	0.86
21	B₂	3028	3004	31.46	58.11	0.75	0.86
22	B₂	2958	2935	37.96	1.12	0.75	0.86
23	B₂	1477	1465	1.17	0.68	0.75	0.86
24	B₂	1380	1369	1.08	6.48	0.75	0.86
25	B₂	1336	1326	8.33	0.62	0.75	0.86
26	B₂	1026	1018	0.60	5.33	0.75	0.86
27	B₂	910	903	1.82	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.287	-0.261
C3	0.000	-1.287	-0.261
H4	0.882	0.000	1.254
H5	-0.882	0.000	1.254
H6	0.000	2.190	0.371
H7	0.000	-2.190	0.371
H8	0.889	1.335	-0.912
H9	-0.889	1.335	-0.912
H10	-0.889	-1.335	-0.912
H11	0.889	-1.335	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5427	1.5427	1.1050	1.1050	2.2013	2.2013	2.1970	2.1970	2.1970	2.1970
C2	1.5427		2.5747	2.1753	2.1753	1.1021	3.5347	1.1032	1.1032	2.8445	2.8445
C3	1.5427	2.5747		2.1753	2.1753	3.5347	1.1021	2.8445	2.8445	1.1032	1.1032
H4	1.1050	2.1753	2.1753		1.7646	2.5213	2.5213	2.5450	3.1007	3.1007	2.5450
H5	1.1050	2.1753	2.1753	1.7646		2.5213	2.5213	3.1007	2.5450	2.5450	3.1007
H6	2.2013	1.1021	3.5347	2.5213	2.5213		4.3808	1.7801	1.7801	3.8555	3.8555
H7	2.2013	3.5347	1.1021	2.5213	2.5213	4.3808		3.8555	3.8555	1.7801	1.7801
H8	2.1970	1.1032	2.8445	2.5450	3.1007	1.7801	3.8555		1.7782	3.2078	2.6699
H9	2.1970	1.1032	2.8445	3.1007	2.5450	1.7801	3.8555	1.7782		2.6699	3.2078
H10	2.1970	2.8445	1.1032	3.1007	2.5450	3.8555	1.7801	3.2078	2.6699		1.7782
H11	2.1970	2.8445	1.1032	2.5450	3.1007	3.8555	1.7801	2.6699	3.2078	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.585	C1	C2	H8	111.183
C1	C2	H9	111.183	C1	C3	H7	111.585
C1	C3	H10	111.183	C1	C3	H11	111.183
C2	C1	C3	113.121	C2	C1	H4	109.376
C2	C1	H5	109.376	C3	C1	H4	109.376
C3	C1	H5	109.376	H4	C1	H5	105.967
H6	C2	H8	107.644	H6	C2	H9	107.644
H7	C3	H10	107.644	H7	C3	H11	107.644
H8	C2	H9	107.403	H10	C3	H11	107.403

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: BLYP/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	C	-0.137
2	C	-0.276
3	C	-0.276
4	H	0.080
5	H	0.080
6	H	0.086
7	H	0.086
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089

<r²>	64.495
(<r²>)^1/2	8.031

All results from a given calculation for C3H8 (Propane)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)