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	hartrees
Energy at 0K	-155.301244
Energy at 298.15K	-155.309005
HF Energy	-155.301244
Nuclear repulsion energy	116.101840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3588	0.01
2	A	3527	3527	1.36
3	A	3526	3526	1.14
4	A	3489	3489	1.42
5	A	3479	3479	1.79
6	A	3433	3433	19.08
7	A	3372	3372	2.04
8	A	3351	3351	1.67
9	A	1902	1902	1.91
10	A	1706	1706	3.01
11	A	1700	1700	3.24
12	A	1673	1673	1.68
13	A	1598	1598	1.06
14	A	1592	1592	0.25
15	A	1492	1492	5.31
16	A	1426	1426	3.16
17	A	1410	1410	0.19
18	A	1300	1300	0.02
19	A	1200	1200	2.48
20	A	1140	1140	2.05
21	A	1123	1123	2.96
22	A	1076	1076	3.51
23	A	1018	1018	20.55
24	A	936	936	0.96
25	A	871	871	4.56
26	A	687	687	4.60
27	A	449	449	0.63
28	A	331	331	0.52
29	A	223	223	0.01
30	A	88	88	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.739	-0.253	-0.298
C2	0.545	0.532	0.313
C3	-0.735	-0.305	0.340
C4	-1.866	0.021	-0.281
H5	-0.675	-1.239	0.917
H6	1.528	-0.528	-1.340
H7	2.650	0.362	-0.277
H8	1.928	-1.173	0.272
H9	0.806	0.828	1.344
H10	0.373	1.454	-0.265
H11	-1.959	0.942	-0.866
H12	-2.755	-0.615	-0.232

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5534	2.5555	3.6151	2.8767	1.0988	1.0990	1.0990	2.1760	2.1864	3.9271	4.5089
C2	1.5534		1.5300	2.5350	2.2338	2.1959	2.1919	2.1957	1.1042	1.1013	2.7976	3.5362
C3	2.5555	1.5300		1.3305	1.0988	2.8278	3.5046	2.8016	2.1600	2.1647	2.1228	2.1222
C4	3.6151	2.5350	1.3305		2.1066	3.5975	4.5282	4.0152	3.2292	2.6574	1.0948	1.0943
H5	2.8767	2.2338	1.0988	2.1066		3.2333	3.8784	2.6824	2.5783	3.1212	3.0949	2.4565
H6	1.0988	2.1959	2.8278	3.5975	3.2333		1.7835	1.7821	3.0931	2.5335	3.8135	4.4248
H7	1.0990	2.1919	3.5046	4.5282	3.8784	1.7835		1.7833	2.4991	2.5254	4.6818	5.4923
H8	1.0990	2.1957	2.8016	4.0152	2.6824	1.7821	1.7833		2.5328	3.0997	4.5686	4.7426
H9	2.1760	1.1042	2.1600	3.2292	2.5783	3.0931	2.4991	2.5328		1.7798	3.5408	4.1529
H10	2.1864	1.1013	2.1647	2.6574	3.1212	2.5335	2.5254	3.0997	1.7798		2.4611	3.7497
H11	3.9271	2.7976	2.1228	1.0948	3.0949	3.8135	4.6818	4.5686	3.5408	2.4611		1.8597
H12	4.5089	3.5362	2.1222	1.0943	2.4565	4.4248	5.4923	4.7426	4.1529	3.7497	1.8597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.948	C1	C2	H9	108.748
C1	C2	H10	109.713	C2	C1	H6	110.603
C2	C1	H7	110.287	C2	C1	H8	110.581
C2	C3	C4	124.654	C2	C3	H5	115.390
C3	C2	H9	109.098	C3	C2	H10	109.628
C3	C4	H11	121.849	C3	C4	H12	121.833
C4	C3	H5	119.954	H6	C1	H7	108.485
H6	C1	H8	108.361	H7	C1	H8	108.454
H9	C2	H10	107.601	H11	C4	H12	116.318

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: wB97X-D/STO-3G

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	-0.219
2	C	-0.135
3	C	-0.072
4	C	-0.170
5	H	0.072
6	H	0.076
7	H	0.075
8	H	0.074
9	H	0.076
10	H	0.075
11	H	0.073
12	H	0.075

	x	y	z	Total
	0.283	0.021	0.061	0.290
CHELPG
AIM
ESP

	x	y	z
x	4.567	-0.002	0.753
y	-0.002	2.854	-0.517
z	0.753	-0.517	2.553

<r²>	102.968
(<r²>)^1/2	10.147

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)