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	hartrees
Energy at 0K	-117.911686
Energy at 298.15K
HF Energy	-117.911686
Nuclear repulsion energy	70.405491

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'	3223	3127	18.68	75.33	0.63	0.77
2	A'	3135	3041	7.51	171.37	0.13	0.23
3	A'	3126	3032	29.97	18.47	0.41	0.58
4	A'	3103	3010	6.82	102.39	0.70	0.82
5	A'	3015	2924	25.99	176.64	0.03	0.06
6	A'	1722	1670	12.79	16.36	0.12	0.22
7	A'	1464	1420	11.83	8.37	0.70	0.82
8	A'	1427	1385	0.57	29.22	0.57	0.73
9	A'	1388	1346	0.57	5.78	0.69	0.82
10	A'	1315	1276	0.29	19.12	0.46	0.63
11	A'	1182	1147	0.43	1.92	0.73	0.85
12	A'	938	910	4.71	0.21	0.54	0.70
13	A'	931	903	2.53	5.20	0.18	0.31
14	A'	423	411	1.04	1.65	0.43	0.61
15	A"	3067	2975	21.38	108.16	0.75	0.86
16	A"	1449	1406	6.20	13.20	0.75	0.86
17	A"	1058	1026	1.26	0.69	0.75	0.86
18	A"	1023	992	8.58	0.31	0.75	0.86
19	A"	933	905	32.61	0.61	0.75	0.86
20	A"	589	571	9.66	10.25	0.75	0.86
21	A"	212	205	0.57	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.140	-0.503	0.000
C2	0.000	0.473	0.000
C3	1.296	0.148	0.000
H4	1.623	-0.897	0.000
H5	2.077	0.913	0.000
H6	-0.277	1.536	0.000
H7	-0.784	-1.545	0.000
H8	-1.787	-0.360	0.884
H9	-1.787	-0.360	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5009	2.5217	2.7914	3.5150	2.2137	1.1014	1.1046	1.1046
C2	1.5009		1.3360	2.1240	2.1231	1.0979	2.1653	2.1604	2.1604
C3	2.5217	1.3360		1.0951	1.0930	2.0972	2.6824	3.2468	3.2468
H4	2.7914	2.1240	1.0951		1.8657	3.0865	2.4933	3.5633	3.5633
H5	3.5150	2.1231	1.0930	1.8657		2.4350	3.7722	4.1628	4.1628
H6	2.2137	1.0979	2.0972	3.0865	2.4350		3.1222	2.5792	2.5792
H7	1.1014	2.1653	2.6824	2.4933	3.7722	3.1222		1.7866	1.7866
H8	1.1046	2.1604	3.2468	3.5633	4.1628	2.5792	1.7866		1.7685
H9	1.1046	2.1604	3.2468	3.5633	4.1628	2.5792	1.7866	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.366	C1	C2	H6	115.952
C2	C1	H7	111.707	C2	C1	H8	111.110
C2	C1	H9	111.110	C2	C3	H4	121.459
C2	C3	H5	121.542	C3	C2	H6	118.682
H4	C3	H5	116.999	H7	C1	H8	108.172
H7	C1	H9	108.172	H8	C1	H9	106.356

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/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	0.021
2	C	-0.123
3	C	0.015
4	H	0.005
5	H	0.013
6	H	-0.014
7	H	0.017
8	H	0.033
9	H	0.033

	x	y	z	Total
	-0.405	-0.028	0.000	0.406
CHELPG
AIM
ESP

	x	y	z
x	7.046	-0.013	0.000
y	-0.013	4.884	0.000
z	0.000	0.000	3.145

<r²>	55.539
(<r²>)^1/2	7.452

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)