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	hartrees
Energy at 0K	-117.844066
Energy at 298.15K
HF Energy	-117.844066
Nuclear repulsion energy	70.778321

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'	3260	3260	16.26	66.42	0.62	0.76
2	A'	3174	3174	16.16	128.84	0.13	0.24
3	A'	3160	3160	16.84	63.91	0.12	0.22
4	A'	3145	3145	7.99	89.41	0.70	0.82
5	A'	3047	3047	23.91	218.02	0.02	0.05
6	A'	1735	1735	17.24	42.66	0.05	0.09
7	A'	1467	1467	15.65	2.45	0.57	0.72
8	A'	1436	1436	0.97	20.91	0.44	0.61
9	A'	1379	1379	2.28	2.14	0.75	0.86
10	A'	1319	1319	0.11	19.56	0.28	0.44
11	A'	1185	1185	0.30	0.90	0.39	0.56
12	A'	943	943	3.12	7.36	0.05	0.09
13	A'	932	932	3.83	0.16	0.73	0.85
14	A'	417	417	1.13	2.02	0.34	0.50
15	A"	3113	3113	16.17	86.82	0.75	0.86
16	A"	1451	1451	7.39	4.40	0.75	0.86
17	A"	1062	1062	4.66	1.26	0.75	0.86
18	A"	1023	1023	6.79	0.38	0.75	0.86
19	A"	964	964	49.13	2.04	0.75	0.86
20	A"	589	589	12.33	1.19	0.75	0.86
21	A"	207	207	0.53	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.137	-0.495	0.000
C2	0.000	0.472	0.000
C3	1.290	0.140	0.000
H4	1.607	-0.902	0.000
H5	2.071	0.895	0.000
H6	-0.267	1.531	0.000
H7	-0.779	-1.529	0.000
H8	-1.776	-0.349	0.880
H9	-1.776	-0.349	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4924	2.5080	2.7739	3.4964	2.2043	1.0944	1.0973	1.0973
C2	1.4924		1.3319	2.1148	2.1142	1.0917	2.1479	2.1453	2.1453
C3	2.5080	1.3319		1.0894	1.0872	2.0877	2.6583	3.2265	3.2265
H4	2.7739	2.1148	1.0894		1.8567	3.0712	2.4675	3.5390	3.5390
H5	3.4964	2.1142	1.0872	1.8567		2.4233	3.7425	4.1381	4.1381
H6	2.2043	1.0917	2.0877	3.0712	2.4233		3.1026	2.5659	2.5659
H7	1.0944	2.1479	2.6583	2.4675	3.7425	3.1026		1.7777	1.7777
H8	1.0973	2.1453	3.2265	3.5390	4.1381	2.5659	1.7777		1.7601
H9	1.0973	2.1453	3.2265	3.5390	4.1381	2.5659	1.7777	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.153	C1	C2	H6	116.233
C2	C1	H7	111.335	C2	C1	H8	110.944
C2	C1	H9	110.944	C2	C3	H4	121.396
C2	C3	H5	121.517	C3	C2	H6	118.614
H4	C3	H5	117.088	H7	C1	H8	108.407
H7	C1	H9	108.407	H8	C1	H9	106.637

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B1B95/daug-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	0.283
2	C	1.615
3	C	1.350
4	H	-0.784
5	H	-0.989
6	H	-0.882
7	H	-0.537
8	H	-0.029
9	H	-0.029

	x	y	z	Total
	-0.423	-0.051	0.000	0.426
CHELPG
AIM
ESP

	x	y	z
x	7.726	0.075	0.000
y	0.075	5.610	0.000
z	0.000	0.000	4.797

<r²>	55.154
(<r²>)^1/2	7.427

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)