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	hartrees
Energy at 0K	-21.119785
Energy at 298.15K	-21.128286
HF Energy	-21.119785
Nuclear repulsion energy	49.599164

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	3273	2939	135.63	80.39	0.61	0.76
2	A₁	3221	2892	9.34	314.47	0.06	0.12
3	A₁	3206	2879	66.78	94.49	0.03	0.05
4	A₁	1639	1472	2.66	2.01	0.34	0.50
5	A₁	1616	1451	0.38	37.85	0.74	0.85
6	A₁	1549	1391	1.23	4.28	0.03	0.06
7	A₁	1271	1141	1.31	8.66	0.48	0.65
8	A₁	929	834	0.45	17.92	0.21	0.35
9	A₁	385	345	0.01	0.50	0.38	0.55
10	A₂	3265	2932	0.00	4.92	0.75	0.86
11	A₂	1616	1451	0.00	31.60	0.75	0.86
12	A₂	1418	1274	0.00	16.29	0.75	0.86
13	A₂	967	869	0.00	0.58	0.75	0.86
14	A₂	234	210	0.00	0.03	0.75	0.86
15	B₁	3283	2948	239.09	16.99	0.75	0.86
16	B₁	3242	2911	0.78	172.71	0.75	0.86
17	B₁	1633	1466	10.29	0.39	0.75	0.86
18	B₁	1307	1173	0.11	0.60	0.75	0.86
19	B₁	786	706	1.71	0.06	0.75	0.86
20	B₁	289	260	0.00	0.02	0.75	0.86
21	B₂	3267	2934	52.77	55.34	0.75	0.86
22	B₂	3204	2878	74.10	9.51	0.75	0.86
23	B₂	1623	1457	0.49	0.00	0.75	0.86
24	B₂	1551	1392	2.37	0.12	0.75	0.86
25	B₂	1477	1327	5.23	0.27	0.75	0.86
26	B₂	1125	1010	0.32	11.62	0.75	0.86
27	B₂	995	894	0.95	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.595
C2	0.000	1.280	-0.263
C3	0.000	-1.280	-0.263
H4	0.876	0.000	1.248
H5	-0.876	0.000	1.248
H6	0.000	2.176	0.361
H7	0.000	-2.176	0.361
H8	0.883	1.319	-0.907
H9	-0.883	1.319	-0.907
H10	-0.883	-1.319	-0.907
H11	0.883	-1.319	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5407	1.5407	1.0929	1.0929	2.1888	2.1888	2.1850	2.1850	2.1850	2.1850
C2	1.5407		2.5592	2.1653	2.1653	1.0925	3.5118	1.0933	1.0933	2.8188	2.8188
C3	1.5407	2.5592		2.1653	2.1653	3.5118	1.0925	2.8188	2.8188	1.0933	1.0933
H4	1.0929	2.1653	2.1653		1.7530	2.5082	2.5082	2.5263	3.0785	3.0785	2.5263
H5	1.0929	2.1653	2.1653	1.7530		2.5082	2.5082	3.0785	2.5263	2.5263	3.0785
H6	2.1888	1.0925	3.5118	2.5082	2.5082		4.3526	1.7670	1.7670	3.8213	3.8213
H7	2.1888	3.5118	1.0925	2.5082	2.5082	4.3526		3.8213	3.8213	1.7670	1.7670
H8	2.1850	1.0933	2.8188	2.5263	3.0785	1.7670	3.8213		1.7655	3.1739	2.6376
H9	2.1850	1.0933	2.8188	3.0785	2.5263	1.7670	3.8213	1.7655		2.6376	3.1739
H10	2.1850	2.8188	1.0933	3.0785	2.5263	3.8213	1.7670	3.1739	2.6376		1.7655
H11	2.1850	2.8188	1.0933	2.5263	3.0785	3.8213	1.7670	2.6376	3.1739	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.314	C1	C2	H8	110.963
C1	C2	H9	110.963	C1	C3	H7	111.314
C1	C3	H10	110.963	C1	C3	H11	110.963
C2	C1	C3	112.306	C2	C1	H4	109.433
C2	C1	H5	109.433	C3	C1	H4	109.433
C3	C1	H5	109.433	H4	C1	H5	106.641
H6	C2	H8	107.878	H6	C2	H9	107.878
H7	C3	H10	107.878	H7	C3	H11	107.878
H8	C2	H9	107.690	H10	C3	H11	107.690

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/CEP-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	-0.052
2	C	-0.369
3	C	-0.369
4	H	0.076
5	H	0.076
6	H	0.128
7	H	0.128
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.095

<r²>	56.373
(<r²>)^1/2	7.508

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)