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	hartrees
Energy at 0K	-157.049144
Energy at 298.15K	-157.056975
HF Energy	-157.049144
Nuclear repulsion energy	116.772623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3113	15.98
2	A	3064	3027	5.11
3	A	3048	3011	36.97
4	A	3045	3008	27.14
5	A	3037	3000	21.16
6	A	2990	2954	8.43
7	A	2968	2932	30.02
8	A	2943	2908	22.12
9	A	1659	1639	14.50
10	A	1455	1437	5.93
11	A	1445	1428	6.84
12	A	1427	1410	4.53
13	A	1405	1388	1.80
14	A	1356	1339	2.13
15	A	1295	1280	1.31
16	A	1275	1260	1.29
17	A	1246	1231	0.12
18	A	1163	1149	0.39
19	A	1056	1044	3.38
20	A	1010	998	2.60
21	A	993	981	11.31
22	A	956	944	2.65
23	A	904	893	41.65
24	A	842	831	2.87
25	A	771	762	3.64
26	A	636	628	10.65
27	A	420	415	0.81
28	A	304	300	0.56
29	A	225	222	0.03
30	A	105	104	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.244	-0.296
C2	0.540	0.520	0.310
C3	-0.720	-0.298	0.338
C4	-1.862	0.019	-0.278
H5	-0.663	-1.233	0.907
H6	1.524	-0.521	-1.339
H7	2.641	0.365	-0.276
H8	1.930	-1.170	0.262
H9	0.797	0.817	1.340
H10	0.360	1.448	-0.253
H11	-1.964	0.939	-0.859
H12	-2.741	-0.625	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5370	2.5291	3.6000	2.8531	1.0982	1.0985	1.0992	2.1610	2.1765	3.9170	4.4858
C2	1.5370		1.5026	2.5236	2.2086	2.1840	2.1867	2.1888	1.1027	1.1002	2.7947	3.5163
C3	2.5291	1.5026		1.3361	1.0961	2.8100	3.4805	2.7909	2.1333	2.1367	2.1236	2.1237
C4	3.6000	2.5236	1.3361		2.1003	3.5895	4.5169	4.0111	3.2140	2.6425	1.0926	1.0907
H5	2.8531	2.2086	1.0961	2.1003		3.2147	3.8564	2.6730	2.5544	3.0955	3.0868	2.4440
H6	1.0982	2.1840	2.8100	3.5895	3.2147		1.7789	1.7744	3.0815	2.5318	3.8107	4.4094
H7	1.0985	2.1867	3.4805	4.5169	3.8564	1.7789		1.7752	2.4929	2.5250	4.6769	5.4731
H8	1.0992	2.1888	2.7909	4.0111	2.6730	1.7744	1.7752		2.5289	3.0958	4.5677	4.7285
H9	2.1610	1.1027	2.1333	3.2140	2.5544	3.0815	2.4929	2.5289		1.7682	3.5320	4.1295
H10	2.1765	1.1002	2.1367	2.6425	3.0955	2.5318	2.5250	3.0958	1.7682		2.4550	3.7305
H11	3.9170	2.7947	2.1236	1.0926	3.0868	3.8107	4.6769	4.5677	3.5320	2.4550		1.8575
H12	4.4858	3.5163	2.1237	1.0907	2.4440	4.4094	5.4731	4.7285	4.1295	3.7305	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.611	C1	C2	H9	108.786
C1	C2	H10	110.138	C2	C1	H6	110.855
C2	C1	H7	111.047	C2	C1	H8	111.172
C2	C3	C4	125.389	C2	C3	H5	115.505
C3	C2	H9	108.970	C3	C2	H10	109.378
C3	C4	H11	121.617	C3	C4	H12	121.788
C4	C3	H5	119.101	H6	C1	H7	108.160
H6	C1	H8	107.711	H7	C1	H8	107.753
H9	C2	H10	106.779	H11	C4	H12	116.595

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.248
2	C	-0.037
3	C	-0.113
4	C	-0.205
5	H	0.077
6	H	0.086
7	H	0.080
8	H	0.077
9	H	0.067
10	H	0.052
11	H	0.073
12	H	0.092

	x	y	z	Total
	0.415	0.057	0.107	0.433
CHELPG
AIM
ESP

	x	y	z
x	9.915	-0.116	0.732
y	-0.116	6.873	-0.362
z	0.732	-0.362	6.581

<r²>	103.568
(<r²>)^1/2	10.177

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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