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	hartrees
Energy at 0K	-119.059223
Energy at 298.15K	-119.067592
HF Energy	-119.059223
Nuclear repulsion energy	82.563504

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	3145	3023	42.18	98.01	0.60	0.75
2	A₁	3058	2939	2.90	323.71	0.03	0.06
3	A₁	3056	2937	47.76	59.51	0.08	0.15
4	A₁	1487	1429	4.20	4.44	0.75	0.86
5	A₁	1465	1408	0.05	32.65	0.75	0.86
6	A₁	1402	1348	1.70	1.16	0.74	0.85
7	A₁	1171	1126	1.25	1.74	0.23	0.37
8	A₁	900	865	1.13	9.91	0.24	0.38
9	A₁	359	345	0.12	0.28	0.27	0.42
10	A₂	3132	3010	0.00	9.41	0.75	0.86
11	A₂	1461	1405	0.00	29.51	0.75	0.86
12	A₂	1308	1257	0.00	6.69	0.75	0.86
13	A₂	902	867	0.00	0.07	0.75	0.86
14	A₂	229	221	0.00	0.01	0.75	0.86
15	B₁	3140	3019	83.12	42.82	0.75	0.86
16	B₁	3090	2971	5.82	167.42	0.75	0.86
17	B₁	1479	1422	12.59	0.08	0.75	0.86
18	B₁	1198	1151	0.40	0.16	0.75	0.86
19	B₁	749	720	4.06	0.09	0.75	0.86
20	B₁	277	266	0.00	0.00	0.75	0.86
21	B₂	3143	3021	24.57	63.72	0.75	0.86
22	B₂	3054	2935	35.51	1.21	0.75	0.86
23	B₂	1472	1415	1.22	0.65	0.75	0.86
24	B₂	1397	1343	5.97	1.87	0.75	0.86
25	B₂	1351	1298	3.15	0.20	0.75	0.86
26	B₂	1095	1052	0.34	6.27	0.75	0.86
27	B₂	924	888	2.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.582
C2	0.000	1.267	-0.257
C3	0.000	-1.267	-0.257
H4	0.878	0.000	1.246
H5	-0.878	0.000	1.246
H6	0.000	2.170	0.368
H7	0.000	-2.170	0.368
H8	0.886	1.313	-0.908
H9	-0.886	1.313	-0.908
H10	-0.886	-1.313	-0.908
H11	0.886	-1.313	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5197	1.5197	1.1013	1.1013	2.1802	2.1802	2.1743	2.1743	2.1743	2.1743
C2	1.5197		2.5337	2.1535	2.1535	1.0984	3.4930	1.0999	1.0999	2.8041	2.8041
C3	1.5197	2.5337		2.1535	2.1535	3.4930	1.0984	2.8041	2.8041	1.0999	1.0999
H4	1.1013	2.1535	2.1535		1.7566	2.5000	2.5000	2.5227	3.0783	3.0783	2.5227
H5	1.1013	2.1535	2.1535	1.7566		2.5000	2.5000	3.0783	2.5227	2.5227	3.0783
H6	2.1802	1.0984	3.4930	2.5000	2.5000		4.3394	1.7739	1.7739	3.8133	3.8133
H7	2.1802	3.4930	1.0984	2.5000	2.5000	4.3394		3.8133	3.8133	1.7739	1.7739
H8	2.1743	1.0999	2.8041	2.5227	3.0783	1.7739	3.8133		1.7716	3.1676	2.6258
H9	2.1743	1.0999	2.8041	3.0783	2.5227	1.7739	3.8133	1.7716		2.6258	3.1676
H10	2.1743	2.8041	1.0999	3.0783	2.5227	3.8133	1.7739	3.1676	2.6258		1.7716
H11	2.1743	2.8041	1.0999	2.5227	3.0783	3.8133	1.7739	2.6258	3.1676	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.760	C1	C2	H8	111.192
C1	C2	H9	111.192	C1	C3	H7	111.760
C1	C3	H10	111.192	C1	C3	H11	111.192
C2	C1	C3	112.951	C2	C1	H4	109.463
C2	C1	H5	109.463	C3	C1	H4	109.463
C3	C1	H5	109.463	H4	C1	H5	105.788
H6	C2	H8	107.598	H6	C2	H9	107.598
H7	C3	H10	107.598	H7	C3	H11	107.598
H8	C2	H9	107.288	H10	C3	H11	107.288

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B1B95/cc-pVDZ

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	-0.109
2	C	-0.057
3	C	-0.057
4	H	0.025
5	H	0.025
6	H	0.027
7	H	0.027
8	H	0.029
9	H	0.029
10	H	0.029
11	H	0.029

<r²>	63.234
(<r²>)^1/2	7.952

All results from a given calculation for C3H8 (Propane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)