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	hartrees
Energy at 0K	-117.832259
Energy at 298.15K
HF Energy	-117.832259
Nuclear repulsion energy	69.929099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3139	3144	22.90	80.31	0.63	0.77
2	A'	3050	3055	3.89	183.96	0.12	0.21
3	A'	3042	3047	40.74	12.46	0.73	0.85
4	A'	3018	3023	6.60	110.97	0.67	0.80
5	A'	2934	2938	28.35	186.91	0.04	0.07
6	A'	1660	1662	12.60	13.62	0.11	0.20
7	A'	1425	1428	9.73	8.44	0.71	0.83
8	A'	1387	1390	0.95	32.54	0.56	0.72
9	A'	1350	1353	0.32	8.66	0.62	0.77
10	A'	1282	1284	0.38	19.64	0.47	0.64
11	A'	1149	1151	0.40	2.11	0.75	0.86
12	A'	914	916	3.95	0.15	0.71	0.83
13	A'	902	904	3.08	4.67	0.19	0.32
14	A'	414	415	1.03	1.64	0.43	0.60
15	A"	2978	2982	23.82	113.13	0.75	0.86
16	A"	1410	1412	5.16	14.28	0.75	0.86
17	A"	1025	1026	0.83	0.40	0.75	0.86
18	A"	993	994	8.37	0.30	0.75	0.86
19	A"	895	896	27.80	0.27	0.75	0.86
20	A"	572	572	8.63	10.96	0.75	0.86
21	A"	208	208	0.59	2.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.148	-0.505	0.000
C2	0.000	0.475	0.000
C3	1.306	0.149	0.000
H4	1.636	-0.903	0.000
H5	2.092	0.918	0.000
H6	-0.279	1.545	0.000
H7	-0.793	-1.555	0.000
H8	-1.801	-0.360	0.889
H9	-1.801	-0.360	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5098	2.5395	2.8122	3.5387	2.2263	1.1086	1.1123	1.1123
C2	1.5098		1.3460	2.1390	2.1381	1.1052	2.1803	2.1750	2.1750
C3	2.5395	1.3460		1.1021	1.1000	2.1123	2.7038	3.2708	3.2708
H4	2.8122	2.1390	1.1021		1.8773	3.1078	2.5153	3.5908	3.5908
H5	3.5387	2.1381	1.1000	1.8773		2.4524	3.8004	4.1922	4.1922
H6	2.2263	1.1052	2.1123	3.1078	2.4524		3.1425	2.5947	2.5947
H7	1.1086	2.1803	2.7038	2.5153	3.8004	3.1425		1.7983	1.7983
H8	1.1123	2.1750	3.2708	3.5908	4.1922	2.5947	1.7983		1.7783
H9	1.1123	2.1750	3.2708	3.5908	4.1922	2.5947	1.7983	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.454	C1	C2	H6	115.856
C2	C1	H7	111.836	C2	C1	H8	111.182
C2	C1	H9	111.182	C2	C3	H4	121.476
C2	C3	H5	121.553	C3	C2	H6	118.690
H4	C3	H5	116.970	H7	C1	H8	108.135
H7	C1	H9	108.135	H8	C1	H9	106.135

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: BLYP/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	0.052
2	C	-0.093
3	C	0.043
4	H	-0.011
5	H	-0.004
6	H	-0.034
7	H	0.005
8	H	0.021
9	H	0.021

	x	y	z	Total
	-0.416	-0.032	0.000	0.417
CHELPG
AIM
ESP

	x	y	z
x	7.234	0.034	0.000
y	0.034	5.057	0.000
z	0.000	0.000	3.201

<r²>	56.228
(<r²>)^1/2	7.499

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)