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	hartrees
Energy at 0K	-117.874547
Energy at 298.15K
HF Energy	-117.874547
Nuclear repulsion energy	71.162220

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'	3241	3241	15.80	66.11	0.60	0.75
2	A'	3159	3159	10.33	149.90	0.11	0.21
3	A'	3150	3150	22.34	35.70	0.16	0.28
4	A'	3130	3130	6.60	93.05	0.67	0.80
5	A'	3044	3044	22.58	213.71	0.02	0.05
6	A'	1730	1730	16.80	40.12	0.05	0.09
7	A'	1490	1490	15.98	4.68	0.53	0.69
8	A'	1448	1448	0.99	18.97	0.41	0.58
9	A'	1401	1401	2.29	1.92	0.74	0.85
10	A'	1326	1326	0.09	19.70	0.27	0.43
11	A'	1192	1192	0.27	0.88	0.62	0.77
12	A'	941	941	4.23	0.24	0.54	0.70
13	A'	939	939	2.74	6.89	0.05	0.09
14	A'	416	416	1.09	1.98	0.33	0.50
15	A"	3098	3098	15.27	85.02	0.75	0.86
16	A"	1476	1476	7.16	4.22	0.75	0.86
17	A"	1072	1072	3.53	1.05	0.75	0.86
18	A"	1032	1032	9.88	0.48	0.75	0.86
19	A"	952	952	46.13	2.44	0.75	0.86
20	A"	593	593	12.63	1.14	0.75	0.86
21	A"	209	209	0.52	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.129	-0.498	0.000
C2	0.000	0.472	0.000
C3	1.282	0.144	0.000
H4	1.597	-0.891	0.000
H5	2.058	0.895	0.000
H6	-0.269	1.523	0.000
H7	-0.769	-1.524	0.000
H8	-1.765	-0.358	0.874
H9	-1.765	-0.358	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4887	2.4949	2.7546	3.4780	2.1960	1.0874	1.0903	1.0903
C2	1.4887		1.3230	2.0998	2.1006	1.0843	2.1389	2.1378	2.1378
C3	2.4949	1.3230		1.0820	1.0798	2.0749	2.6430	3.2095	3.2095
H4	2.7546	2.0998	1.0820		1.8443	3.0508	2.4490	3.5150	3.5150
H5	3.4780	2.1006	1.0798	1.8443		2.4098	3.7200	4.1170	4.1170
H6	2.1960	1.0843	2.0749	3.0508	2.4098		3.0871	2.5574	2.5574
H7	1.0874	2.1389	2.6430	2.4490	3.7200	3.0871		1.7656	1.7656
H8	1.0903	2.1378	3.2095	3.5150	4.1170	2.5574	1.7656		1.7487
H9	1.0903	2.1378	3.2095	3.5150	4.1170	2.5574	1.7656	1.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.974	C1	C2	H6	116.301
C2	C1	H7	111.297	C2	C1	H8	111.036
C2	C1	H9	111.036	C2	C3	H4	121.316
C2	C3	H5	121.576	C3	C2	H6	118.726
H4	C3	H5	117.108	H7	C1	H8	108.334
H7	C1	H9	108.334	H8	C1	H9	106.631

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B1B95/daug-cc-pVTZ

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	-1.091
2	C	0.281
3	C	-2.345
4	H	0.695
5	H	0.563
6	H	0.676
7	H	0.474
8	H	0.373
9	H	0.373

	x	y	z	Total
	-0.418	-0.053	0.000	0.421
CHELPG
AIM
ESP

	x	y	z
x	7.610	0.088	0.000
y	0.088	5.533	0.000
z	0.000	0.000	4.733

<r²>	54.648
(<r²>)^1/2	7.392

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)